diff --git a/regtest/analysis/rt-fes-periodic/Makefile b/regtest/analysis/rt-fes-periodic/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/analysis/rt-fes-periodic/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/analysis/rt-fes-periodic/config b/regtest/analysis/rt-fes-periodic/config new file mode 100644 index 0000000000000000000000000000000000000000..1d9c05bf961514a635da99e2314e3f03b330becd --- /dev/null +++ b/regtest/analysis/rt-fes-periodic/config @@ -0,0 +1,3 @@ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --igro traj.gro" diff --git a/regtest/analysis/rt-fes-periodic/fes1d.reference b/regtest/analysis/rt-fes-periodic/fes1d.reference new file mode 100644 index 0000000000000000000000000000000000000000..c43405ac1ad7c24a4f6704df8b2165fb014191b8 --- /dev/null +++ b/regtest/analysis/rt-fes-periodic/fes1d.reference @@ -0,0 +1,106 @@ +#! FIELDS phi f1d df1d_phi +#! SET normalisation 1.000000 +#! SET min_phi -pi +#! SET max_phi pi +#! SET nbins_phi 100 +#! SET periodic_phi true + -3.141593 6.845525 -37.536927 + -3.078761 4.979374 -21.864535 + -3.015929 4.097506 -6.209403 + -2.953097 4.196088 9.278470 + -2.890265 5.229519 22.840394 + -2.827433 6.738546 19.220335 + -2.764602 6.766124 -18.608004 + -2.701770 5.262986 -23.071576 + -2.638938 4.208834 -9.667404 + -2.576106 4.079403 5.479936 + -2.513274 4.857062 18.320764 + -2.450442 6.044355 14.133790 + -2.387610 5.987172 -15.446361 + -2.324779 4.787370 -17.754126 + -2.261947 4.059618 -4.576752 + -2.199115 4.250418 10.615773 + -2.136283 5.364815 24.011769 + -2.073451 6.885581 17.336841 + -2.010619 6.584144 -25.762776 + -1.947787 4.637895 -30.389811 + -1.884956 3.035818 -20.255299 + -1.822124 2.072529 -10.828626 + -1.759292 1.600288 -5.030534 + -1.696460 1.301247 -5.763520 + -1.633628 0.756055 -11.777501 + -1.570796 -0.091205 -13.995247 + -1.507964 -0.871059 -10.132063 + -1.445133 -1.319705 -4.050687 + -1.382301 -1.382698 1.930251 + -1.319469 -1.099934 6.827598 + -1.256637 -0.555735 10.312831 + -1.193805 0.199937 14.027709 + -1.130973 1.270023 20.612993 + -1.068142 2.867065 30.613620 + -1.005310 5.174453 42.906485 + -0.942478 8.311536 56.264179 + -0.879646 12.302763 70.616993 + -0.816814 17.718837 82.664169 + -0.753982 inf 0.000000 + -0.691150 inf 0.000000 + -0.628319 inf 0.000000 + -0.565487 inf 0.000000 + -0.502655 inf 0.000000 + -0.439823 inf 0.000000 + -0.376991 inf 0.000000 + -0.314159 inf 0.000000 + -0.251327 inf 0.000000 + -0.188496 inf 0.000000 + -0.125664 inf 0.000000 + -0.062832 inf 0.000000 + 0.000000 inf 0.000000 + 0.062832 inf 0.000000 + 0.125664 inf 0.000000 + 0.188496 inf 0.000000 + 0.251327 inf 0.000000 + 0.314159 inf 0.000000 + 0.376991 inf 0.000000 + 0.439823 inf 0.000000 + 0.502655 inf 0.000000 + 0.565487 inf 0.000000 + 0.628319 inf 0.000000 + 0.691150 inf 0.000000 + 0.753982 inf 0.000000 + 0.816814 inf 0.000000 + 0.879646 inf 0.000000 + 0.942478 inf 0.000000 + 1.005310 inf 0.000000 + 1.068142 inf 0.000000 + 1.130973 inf 0.000000 + 1.193805 inf 0.000000 + 1.256637 inf 0.000000 + 1.319469 inf 0.000000 + 1.382301 inf 0.000000 + 1.445133 inf 0.000000 + 1.507964 inf 0.000000 + 1.570796 inf 0.000000 + 1.633628 inf 0.000000 + 1.696460 inf 0.000000 + 1.759292 inf 0.000000 + 1.822124 inf 0.000000 + 1.884956 inf 0.000000 + 1.947787 inf 0.000000 + 2.010619 inf 0.000000 + 2.073451 inf 0.000000 + 2.136283 inf 0.000000 + 2.199115 inf 0.000000 + 2.261947 inf 0.000000 + 2.324779 inf 0.000000 + 2.387610 inf 0.000000 + 2.450442 inf 0.000000 + 2.513274 inf 0.000000 + 2.576106 inf 0.000000 + 2.638938 inf 0.000000 + 2.701770 inf 0.000000 + 2.764602 inf 0.000000 + 2.827433 inf 0.000000 + 2.890265 24.157387 -100.226494 + 2.953097 18.352334 -84.554102 + 3.015929 13.532006 -68.881710 + 3.078761 9.696403 -53.209318 diff --git a/regtest/analysis/rt-fes-periodic/fes2d.reference b/regtest/analysis/rt-fes-periodic/fes2d.reference new file mode 100644 index 0000000000000000000000000000000000000000..b23512a793edec30d0ed3ee7544878bf8d2eacc7 --- /dev/null +++ b/regtest/analysis/rt-fes-periodic/fes2d.reference @@ -0,0 +1,2559 @@ +#! FIELDS phi psi f2d df2d_phi df2d_psi +#! SET normalisation 1.000000 +#! SET min_phi -pi +#! SET max_phi pi +#! SET nbins_phi 50 +#! SET periodic_phi true +#! SET min_psi -pi +#! SET max_psi pi +#! SET nbins_psi 50 +#! SET periodic_psi true + -3.141593 -3.141593 6.557089 -9.488094 15.184722 + -3.015929 -3.141593 5.844547 -1.901372 15.331449 + -2.890265 -3.141593 6.056073 5.109665 15.815015 + -2.764602 -3.141593 7.059289 10.421077 17.277482 + -2.638938 -3.141593 8.518842 12.052903 20.745611 + -2.513274 -3.141593 9.923424 9.924862 25.748173 + -2.387610 -3.141593 11.003549 7.468651 29.679749 + -2.261947 -3.141593 11.886934 7.071012 31.808561 + -2.136283 -3.141593 12.907124 9.411215 32.585911 + -2.010619 -3.141593 14.132955 7.339322 28.876249 + -1.884956 -3.141593 13.388783 -21.196737 10.091504 + -1.759292 -3.141593 10.095767 -26.500789 3.138226 + -1.633628 -3.141593 7.175040 -19.591937 2.642627 + -1.507964 -3.141593 5.200765 -11.807522 2.614954 + -1.382301 -3.141593 4.209102 -3.974337 2.613345 + -1.256637 -3.141593 4.202035 3.861859 2.613345 + -1.130973 -3.141593 5.179694 11.698055 2.613345 + -1.005310 -3.141593 7.142077 19.534251 2.613345 + -0.879646 -3.141593 10.089186 27.370447 2.613345 + -0.753982 -3.141593 14.021021 35.206643 2.613345 + -0.628319 -3.141593 18.937581 43.042839 2.613345 + -0.502655 -3.141593 inf 0.000000 0.000000 + -0.376991 -3.141593 inf 0.000000 0.000000 + -0.251327 -3.141593 inf 0.000000 0.000000 + -0.125664 -3.141593 inf 0.000000 0.000000 + 0.000000 -3.141593 inf 0.000000 0.000000 + 0.125664 -3.141593 inf 0.000000 0.000000 + 0.251327 -3.141593 inf 0.000000 0.000000 + 0.376991 -3.141593 inf 0.000000 0.000000 + 0.502655 -3.141593 inf 0.000000 0.000000 + 0.628319 -3.141593 inf 0.000000 0.000000 + 0.753982 -3.141593 inf 0.000000 0.000000 + 0.879646 -3.141593 inf 0.000000 0.000000 + 1.005310 -3.141593 inf 0.000000 0.000000 + 1.130973 -3.141593 inf 0.000000 0.000000 + 1.256637 -3.141593 inf 0.000000 0.000000 + 1.382301 -3.141593 inf 0.000000 0.000000 + 1.507964 -3.141593 inf 0.000000 0.000000 + 1.633628 -3.141593 inf 0.000000 0.000000 + 1.759292 -3.141593 inf 0.000000 0.000000 + 1.884956 -3.141593 inf 0.000000 0.000000 + 2.010619 -3.141593 inf 0.000000 0.000000 + 2.136283 -3.141593 inf 0.000000 0.000000 + 2.261947 -3.141593 inf 0.000000 0.000000 + 2.387610 -3.141593 inf 0.000000 0.000000 + 2.513274 -3.141593 24.773074 -48.565211 15.123511 + 2.638938 -3.141593 19.162552 -40.729015 15.123511 + 2.764602 -3.141593 14.536756 -32.892819 15.123511 + 2.890265 -3.141593 10.894775 -25.065525 15.128758 + 3.015929 -3.141593 8.236228 -17.250867 15.141450 + + -3.141593 -3.015929 8.955405 -9.434640 22.989415 + -3.015929 -3.015929 8.256037 -1.720301 23.061111 + -2.890265 -3.015929 8.511451 5.704309 23.302557 + -2.764602 -3.015929 9.652036 12.194760 24.084594 + -2.638938 -3.015929 11.468913 16.079553 26.317654 + -2.513274 -3.015929 13.486423 15.168965 30.888808 + -2.387610 -3.015929 15.140579 11.059624 36.039907 + -2.261947 -3.015929 16.348373 8.784046 39.155370 + -2.136283 -3.015929 17.447867 8.285976 39.484435 + -2.010619 -3.015929 17.754177 -9.740739 27.734413 + -1.884956 -3.015929 14.740169 -31.595498 12.417464 + -1.759292 -3.015929 10.950267 -27.271872 10.562334 + -1.633628 -3.015929 7.997675 -19.635104 10.455754 + -1.507964 -3.015929 6.021633 -11.809894 10.449882 + -1.382301 -3.015929 5.029868 -3.974337 10.449541 + -1.256637 -3.015929 5.022801 3.861859 10.449541 + -1.130973 -3.015929 6.000459 11.698055 10.449541 + -1.005310 -3.015929 7.962843 19.534251 10.449541 + -0.879646 -3.015929 10.909952 27.370447 10.449541 + -0.753982 -3.015929 14.841786 35.206643 10.449541 + -0.628319 -3.015929 19.758346 43.042839 10.449541 + -0.502655 -3.015929 inf 0.000000 0.000000 + -0.376991 -3.015929 inf 0.000000 0.000000 + -0.251327 -3.015929 inf 0.000000 0.000000 + -0.125664 -3.015929 inf 0.000000 0.000000 + 0.000000 -3.015929 inf 0.000000 0.000000 + 0.125664 -3.015929 inf 0.000000 0.000000 + 0.251327 -3.015929 inf 0.000000 0.000000 + 0.376991 -3.015929 inf 0.000000 0.000000 + 0.502655 -3.015929 inf 0.000000 0.000000 + 0.628319 -3.015929 inf 0.000000 0.000000 + 0.753982 -3.015929 inf 0.000000 0.000000 + 0.879646 -3.015929 inf 0.000000 0.000000 + 1.005310 -3.015929 inf 0.000000 0.000000 + 1.130973 -3.015929 inf 0.000000 0.000000 + 1.256637 -3.015929 inf 0.000000 0.000000 + 1.382301 -3.015929 inf 0.000000 0.000000 + 1.507964 -3.015929 inf 0.000000 0.000000 + 1.633628 -3.015929 inf 0.000000 0.000000 + 1.759292 -3.015929 inf 0.000000 0.000000 + 1.884956 -3.015929 inf 0.000000 0.000000 + 2.010619 -3.015929 inf 0.000000 0.000000 + 2.136283 -3.015929 inf 0.000000 0.000000 + 2.261947 -3.015929 inf 0.000000 0.000000 + 2.387610 -3.015929 inf 0.000000 0.000000 + 2.513274 -3.015929 27.165913 -48.565211 22.959707 + 2.638938 -3.015929 21.555391 -40.729015 22.959707 + 2.764602 -3.015929 16.929595 -32.892819 22.959707 + 2.890265 -3.015929 13.288084 -25.060935 22.962248 + 3.015929 -3.015929 10.630672 -17.235178 22.968400 + + -3.141593 -2.890265 12.335626 -9.408669 30.810305 + -3.015929 -2.890265 11.642692 -1.631469 30.845074 + -2.890265 -2.890265 11.919965 6.004960 30.962806 + -2.764602 -2.890265 13.133419 13.181612 31.351506 + -2.638938 -2.890265 15.177719 19.010005 32.534798 + -2.513274 -2.890265 17.789405 21.985015 35.399721 + -2.387610 -2.890265 20.595083 22.569791 39.673320 + -2.261947 -2.890265 23.536855 24.799759 42.977331 + -2.136283 -2.890265 25.583763 -7.327899 32.992133 + -2.010619 -2.890265 21.588371 -41.469609 18.853502 + -1.884956 -2.890265 16.709920 -35.288342 18.296103 + -1.759292 -2.890265 12.764913 -27.482924 18.285737 + -1.633628 -2.890265 9.803669 -19.646728 18.285737 + -1.507964 -2.890265 7.827151 -11.810532 18.285737 + -1.382301 -2.890265 6.835359 -3.974337 18.285737 + -1.256637 -2.890265 6.828291 3.861859 18.285737 + -1.130973 -2.890265 7.805950 11.698055 18.285737 + -1.005310 -2.890265 9.768333 19.534251 18.285737 + -0.879646 -2.890265 12.715442 27.370447 18.285737 + -0.753982 -2.890265 16.647277 35.206643 18.285737 + -0.628319 -2.890265 21.563837 43.042839 18.285737 + -0.502655 -2.890265 inf 0.000000 0.000000 + -0.376991 -2.890265 inf 0.000000 0.000000 + -0.251327 -2.890265 inf 0.000000 0.000000 + -0.125664 -2.890265 inf 0.000000 0.000000 + 0.000000 -2.890265 inf 0.000000 0.000000 + 0.125664 -2.890265 inf 0.000000 0.000000 + 0.251327 -2.890265 inf 0.000000 0.000000 + 0.376991 -2.890265 inf 0.000000 0.000000 + 0.502655 -2.890265 inf 0.000000 0.000000 + 0.628319 -2.890265 inf 0.000000 0.000000 + 0.753982 -2.890265 inf 0.000000 0.000000 + 0.879646 -2.890265 inf 0.000000 0.000000 + 1.005310 -2.890265 inf 0.000000 0.000000 + 1.130973 -2.890265 inf 0.000000 0.000000 + 1.256637 -2.890265 inf 0.000000 0.000000 + 1.382301 -2.890265 inf 0.000000 0.000000 + 1.507964 -2.890265 inf 0.000000 0.000000 + 1.633628 -2.890265 inf 0.000000 0.000000 + 1.759292 -2.890265 inf 0.000000 0.000000 + 1.884956 -2.890265 inf 0.000000 0.000000 + 2.010619 -2.890265 inf 0.000000 0.000000 + 2.136283 -2.890265 inf 0.000000 0.000000 + 2.261947 -2.890265 inf 0.000000 0.000000 + 2.387610 -2.890265 inf 0.000000 0.000000 + 2.513274 -2.890265 30.543478 -48.565211 30.795903 + 2.638938 -2.890265 24.932956 -40.729015 30.795903 + 2.764602 -2.890265 20.307160 -32.892819 30.795903 + 2.890265 -2.890265 16.665875 -25.058712 30.797134 + 3.015929 -2.890265 14.009013 -17.227573 30.800114 + + -3.141593 -2.764602 16.700413 -9.384232 38.632099 + -3.015929 -2.764602 16.013519 -1.548036 38.632099 + -2.890265 -2.764602 16.311349 6.288160 38.632099 + -2.764602 -2.764602 17.593906 14.124356 38.632099 + -2.638938 -2.764602 19.861187 21.960552 38.632099 + -2.513274 -2.764602 23.113194 29.796748 38.632099 + -2.387610 -2.764602 27.349927 37.632944 38.632099 + -2.261947 -2.764602 32.571385 45.469140 38.632099 + -2.136283 -2.764602 30.347212 -50.991512 26.121933 + -2.010619 -2.764602 24.431792 -43.155316 26.121933 + -1.884956 -2.764602 19.501098 -35.319120 26.121933 + -1.759292 -2.764602 15.555129 -27.482924 26.121933 + -1.633628 -2.764602 12.593885 -19.646728 26.121933 + -1.507964 -2.764602 10.617367 -11.810532 26.121933 + -1.382301 -2.764602 9.625575 -3.974337 26.121933 + -1.256637 -2.764602 9.618508 3.861859 26.121933 + -1.130973 -2.764602 10.596166 11.698055 26.121933 + -1.005310 -2.764602 12.558550 19.534251 26.121933 + -0.879646 -2.764602 15.505659 27.370447 26.121933 + -0.753982 -2.764602 19.437493 35.206643 26.121933 + -0.628319 -2.764602 24.354053 43.042839 26.121933 + -0.502655 -2.764602 inf 0.000000 0.000000 + -0.376991 -2.764602 inf 0.000000 0.000000 + -0.251327 -2.764602 inf 0.000000 0.000000 + -0.125664 -2.764602 inf 0.000000 0.000000 + 0.000000 -2.764602 inf 0.000000 0.000000 + 0.125664 -2.764602 inf 0.000000 0.000000 + 0.251327 -2.764602 inf 0.000000 0.000000 + 0.376991 -2.764602 inf 0.000000 0.000000 + 0.502655 -2.764602 inf 0.000000 0.000000 + 0.628319 -2.764602 inf 0.000000 0.000000 + 0.753982 -2.764602 inf 0.000000 0.000000 + 0.879646 -2.764602 inf 0.000000 0.000000 + 1.005310 -2.764602 inf 0.000000 0.000000 + 1.130973 -2.764602 inf 0.000000 0.000000 + 1.256637 -2.764602 inf 0.000000 0.000000 + 1.382301 -2.764602 inf 0.000000 0.000000 + 1.507964 -2.764602 inf 0.000000 0.000000 + 1.633628 -2.764602 inf 0.000000 0.000000 + 1.759292 -2.764602 inf 0.000000 0.000000 + 1.884956 -2.764602 inf 0.000000 0.000000 + 2.010619 -2.764602 inf 0.000000 0.000000 + 2.136283 -2.764602 inf 0.000000 0.000000 + 2.261947 -2.764602 inf 0.000000 0.000000 + 2.387610 -2.764602 inf 0.000000 0.000000 + 2.513274 -2.764602 34.905768 -48.565211 38.632099 + 2.638938 -2.764602 29.295246 -40.729015 38.632099 + 2.764602 -2.764602 24.669450 -32.892819 38.632099 + 2.890265 -2.764602 21.028379 -25.056623 38.632099 + 3.015929 -2.764602 18.372033 -17.220428 38.632099 + + -3.141593 -2.638938 22.047429 -9.384232 46.468295 + -3.015929 -2.638938 21.360534 -1.548036 46.468295 + -2.890265 -2.638938 21.658365 6.288160 46.468295 + -2.764602 -2.638938 22.940921 14.124356 46.468295 + -2.638938 -2.638938 25.208203 21.960552 46.468295 + -2.513274 -2.638938 28.460210 29.796748 46.468295 + -2.387610 -2.638938 32.696942 37.632944 46.468295 + -2.261947 -2.638938 37.918400 45.469140 46.468295 + -2.136283 -2.638938 34.122153 -50.991512 33.958129 + -2.010619 -2.638938 28.206733 -43.155316 33.958129 + -1.884956 -2.638938 23.276039 -35.319120 33.958129 + -1.759292 -2.638938 19.330070 -27.482924 33.958129 + -1.633628 -2.638938 16.368827 -19.646728 33.958129 + -1.507964 -2.638938 14.392309 -11.810532 33.958129 + -1.382301 -2.638938 13.400516 -3.974337 33.958129 + -1.256637 -2.638938 13.393449 3.861859 33.958129 + -1.130973 -2.638938 14.371107 11.698055 33.958129 + -1.005310 -2.638938 16.333491 19.534251 33.958129 + -0.879646 -2.638938 19.280600 27.370447 33.958129 + -0.753982 -2.638938 23.212435 35.206643 33.958129 + -0.628319 -2.638938 28.128995 43.042839 33.958129 + -0.502655 -2.638938 inf 0.000000 0.000000 + -0.376991 -2.638938 inf 0.000000 0.000000 + -0.251327 -2.638938 inf 0.000000 0.000000 + -0.125664 -2.638938 inf 0.000000 0.000000 + 0.000000 -2.638938 inf 0.000000 0.000000 + 0.125664 -2.638938 inf 0.000000 0.000000 + 0.251327 -2.638938 inf 0.000000 0.000000 + 0.376991 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3.127221 1.312852 + -2.136283 2.638938 4.214815 8.141384 1.885755 + -2.010619 2.638938 5.632493 14.499209 2.485080 + -1.884956 2.638938 7.827173 19.994688 4.182708 + -1.759292 2.638938 10.380090 18.306599 7.565740 + -1.633628 2.638938 11.737819 1.858875 -0.439410 + -1.507964 2.638938 11.274391 -6.275172 -18.025304 + -1.382301 2.638938 10.655961 -2.715191 -25.795713 + -1.256637 2.638938 10.736201 4.189753 -27.966946 + -1.130973 2.638938 11.736302 11.781250 -28.537467 + -1.005310 2.638938 13.704361 19.555218 -28.682553 + -0.879646 2.638938 16.653379 27.370447 -28.731438 + -0.753982 2.638938 20.585214 35.206643 -28.731438 + -0.628319 2.638938 25.501774 43.042839 -28.731438 + -0.502655 2.638938 inf 0.000000 0.000000 + -0.376991 2.638938 inf 0.000000 0.000000 + -0.251327 2.638938 inf 0.000000 0.000000 + -0.125664 2.638938 inf 0.000000 0.000000 + 0.000000 2.638938 inf 0.000000 0.000000 + 0.125664 2.638938 inf 0.000000 0.000000 + 0.251327 2.638938 inf 0.000000 0.000000 + 0.376991 2.638938 inf 0.000000 0.000000 + 0.502655 2.638938 inf 0.000000 0.000000 + 0.628319 2.638938 inf 0.000000 0.000000 + 0.753982 2.638938 inf 0.000000 0.000000 + 0.879646 2.638938 inf 0.000000 0.000000 + 1.005310 2.638938 inf 0.000000 0.000000 + 1.130973 2.638938 inf 0.000000 0.000000 + 1.256637 2.638938 inf 0.000000 0.000000 + 1.382301 2.638938 inf 0.000000 0.000000 + 1.507964 2.638938 inf 0.000000 0.000000 + 1.633628 2.638938 inf 0.000000 0.000000 + 1.759292 2.638938 inf 0.000000 0.000000 + 1.884956 2.638938 inf 0.000000 0.000000 + 2.010619 2.638938 inf 0.000000 0.000000 + 2.136283 2.638938 inf 0.000000 0.000000 + 2.261947 2.638938 inf 0.000000 0.000000 + 2.387610 2.638938 inf 0.000000 0.000000 + 2.513274 2.638938 25.048971 -48.565211 -16.221272 + 2.638938 2.638938 19.438450 -40.729015 -16.221272 + 2.764602 2.638938 14.812653 -32.892819 -16.221272 + 2.890265 2.638938 11.155100 -25.217466 -16.126480 + 3.015929 2.638938 8.459273 -17.762253 -15.901950 + + -3.141593 2.764602 5.205473 -10.269340 -7.863441 + -3.015929 2.764602 4.307521 -4.353016 -6.736233 + -2.890265 2.764602 3.988662 -1.328067 -3.931450 + -2.764602 2.764602 3.841470 -1.275486 0.483649 + -2.638938 2.764602 3.690243 -0.839809 4.226993 + -2.513274 2.764602 3.680639 0.698137 6.419047 + -2.387610 2.764602 3.841535 1.809945 7.919276 + -2.261947 2.764602 4.176520 3.897653 8.993369 + -2.136283 2.764602 4.933297 8.546822 9.571767 + -2.010619 2.764602 6.399681 14.944290 9.828675 + -1.884956 2.764602 8.663907 20.444289 9.432238 + -1.759292 2.764602 10.893707 9.296511 0.789890 + -1.633628 2.764602 10.317781 -13.816254 -16.451605 + -1.507964 2.764602 8.614372 -11.291450 -20.245354 + -1.382301 2.764602 7.650357 -3.921635 -20.772368 + -1.256637 2.764602 7.646883 3.875130 -20.864301 + -1.130973 2.764602 8.625446 11.701393 -20.887459 + -1.005310 2.764602 10.588057 19.535091 -20.893285 + -0.879646 2.764602 13.535243 27.370447 -20.895242 + -0.753982 2.764602 17.467077 35.206643 -20.895242 + -0.628319 2.764602 22.383637 43.042839 -20.895242 + -0.502655 2.764602 inf 0.000000 0.000000 + -0.376991 2.764602 inf 0.000000 0.000000 + -0.251327 2.764602 inf 0.000000 0.000000 + -0.125664 2.764602 inf 0.000000 0.000000 + 0.000000 2.764602 inf 0.000000 0.000000 + 0.125664 2.764602 inf 0.000000 0.000000 + 0.251327 2.764602 inf 0.000000 0.000000 + 0.376991 2.764602 inf 0.000000 0.000000 + 0.502655 2.764602 inf 0.000000 0.000000 + 0.628319 2.764602 inf 0.000000 0.000000 + 0.753982 2.764602 inf 0.000000 0.000000 + 0.879646 2.764602 inf 0.000000 0.000000 + 1.005310 2.764602 inf 0.000000 0.000000 + 1.130973 2.764602 inf 0.000000 0.000000 + 1.256637 2.764602 inf 0.000000 0.000000 + 1.382301 2.764602 inf 0.000000 0.000000 + 1.507964 2.764602 inf 0.000000 0.000000 + 1.633628 2.764602 inf 0.000000 0.000000 + 1.759292 2.764602 inf 0.000000 0.000000 + 1.884956 2.764602 inf 0.000000 0.000000 + 2.010619 2.764602 inf 0.000000 0.000000 + 2.136283 2.764602 inf 0.000000 0.000000 + 2.261947 2.764602 inf 0.000000 0.000000 + 2.387610 2.764602 inf 0.000000 0.000000 + 2.513274 2.764602 23.502909 -48.565211 -8.385077 + 2.638938 2.764602 17.892387 -40.729015 -8.385077 + 2.764602 2.764602 13.266591 -32.892819 -8.385077 + 2.890265 2.764602 9.617524 -25.134781 -8.339015 + 3.015929 2.764602 6.941916 -17.485858 -8.228646 + + -3.141593 2.890265 4.691200 -9.821033 -0.291453 + -3.015929 2.890265 3.898022 -2.989706 0.298960 + -2.890265 2.890265 3.860387 1.918596 2.009743 + -2.764602 2.890265 4.229645 3.343626 5.684035 + -2.638938 2.890265 4.607311 2.637403 10.244785 + -2.513274 2.890265 4.934366 2.736725 13.465812 + -2.387610 2.890265 5.308461 3.233937 15.407226 + -2.261947 2.890265 5.788692 4.770569 16.658454 + -2.136283 2.890265 6.622936 8.927070 17.311734 + -2.010619 2.890265 8.111989 14.836607 17.358782 + -1.884956 2.890265 10.174185 15.433984 13.895262 + -1.759292 2.890265 10.637335 -11.442175 -4.486425 + -1.633628 2.890265 8.437780 -18.451833 -12.420461 + -1.507964 2.890265 6.510642 -11.743634 -13.023294 + -1.382301 2.890265 5.521748 -3.974337 -13.059047 + -1.256637 2.890265 5.514681 3.861859 -13.059047 + -1.130973 2.890265 6.492339 11.698055 -13.059047 + -1.005310 2.890265 8.454723 19.534251 -13.059047 + -0.879646 2.890265 11.401832 27.370447 -13.059047 + -0.753982 2.890265 15.333666 35.206643 -13.059047 + -0.628319 2.890265 20.250226 43.042839 -13.059047 + -0.502655 2.890265 inf 0.000000 0.000000 + -0.376991 2.890265 inf 0.000000 0.000000 + -0.251327 2.890265 inf 0.000000 0.000000 + -0.125664 2.890265 inf 0.000000 0.000000 + 0.000000 2.890265 inf 0.000000 0.000000 + 0.125664 2.890265 inf 0.000000 0.000000 + 0.251327 2.890265 inf 0.000000 0.000000 + 0.376991 2.890265 inf 0.000000 0.000000 + 0.502655 2.890265 inf 0.000000 0.000000 + 0.628319 2.890265 inf 0.000000 0.000000 + 0.753982 2.890265 inf 0.000000 0.000000 + 0.879646 2.890265 inf 0.000000 0.000000 + 1.005310 2.890265 inf 0.000000 0.000000 + 1.130973 2.890265 inf 0.000000 0.000000 + 1.256637 2.890265 inf 0.000000 0.000000 + 1.382301 2.890265 inf 0.000000 0.000000 + 1.507964 2.890265 inf 0.000000 0.000000 + 1.633628 2.890265 inf 0.000000 0.000000 + 1.759292 2.890265 inf 0.000000 0.000000 + 1.884956 2.890265 inf 0.000000 0.000000 + 2.010619 2.890265 inf 0.000000 0.000000 + 2.136283 2.890265 inf 0.000000 0.000000 + 2.261947 2.890265 inf 0.000000 0.000000 + 2.387610 2.890265 inf 0.000000 0.000000 + 2.513274 2.890265 22.941572 -48.565211 -0.548881 + 2.638938 2.890265 17.331050 -40.729015 -0.548881 + 2.764602 2.890265 12.705254 -32.892819 -0.548881 + 2.890265 2.890265 9.060307 -25.094536 -0.526537 + 3.015929 2.890265 6.394599 -17.349694 -0.472698 + + -3.141593 3.015929 5.137703 -9.597733 7.413142 + -3.015929 3.015929 4.398336 -2.267260 7.710447 + -2.890265 3.015929 4.523369 3.966681 8.648211 + -2.764602 3.015929 5.281252 7.475761 11.143833 + -2.638938 3.015929 6.236559 7.205240 15.599537 + -2.513274 3.015929 7.042463 5.701797 19.975312 + -2.387610 3.015929 7.706481 5.014398 22.717483 + -2.261947 3.015929 8.361539 5.796983 24.279062 + -2.136283 3.015929 9.284048 9.284584 25.029028 + -2.010619 3.015929 10.745078 13.449184 24.353259 + -1.884956 3.015929 11.950243 -0.435057 13.278930 + -1.759292 3.015929 10.106483 -23.126370 -2.894587 + -1.633628 3.015929 7.330198 -19.389196 -5.085218 + -1.507964 3.015929 5.364240 -11.796337 -5.215264 + -1.382301 3.015929 4.373062 -3.974337 -5.222851 + -1.256637 3.015929 4.365995 3.861859 -5.222851 + -1.130973 3.015929 5.343654 11.698055 -5.222851 + -1.005310 3.015929 7.306037 19.534251 -5.222851 + -0.879646 3.015929 10.253146 27.370447 -5.222851 + -0.753982 3.015929 14.184981 35.206643 -5.222851 + -0.628319 3.015929 19.101541 43.042839 -5.222851 + -0.502655 3.015929 inf 0.000000 0.000000 + -0.376991 3.015929 inf 0.000000 0.000000 + -0.251327 3.015929 inf 0.000000 0.000000 + -0.125664 3.015929 inf 0.000000 0.000000 + 0.000000 3.015929 inf 0.000000 0.000000 + 0.125664 3.015929 inf 0.000000 0.000000 + 0.251327 3.015929 inf 0.000000 0.000000 + 0.376991 3.015929 inf 0.000000 0.000000 + 0.502655 3.015929 inf 0.000000 0.000000 + 0.628319 3.015929 inf 0.000000 0.000000 + 0.753982 3.015929 inf 0.000000 0.000000 + 0.879646 3.015929 inf 0.000000 0.000000 + 1.005310 3.015929 inf 0.000000 0.000000 + 1.130973 3.015929 inf 0.000000 0.000000 + 1.256637 3.015929 inf 0.000000 0.000000 + 1.382301 3.015929 inf 0.000000 0.000000 + 1.507964 3.015929 inf 0.000000 0.000000 + 1.633628 3.015929 inf 0.000000 0.000000 + 1.759292 3.015929 inf 0.000000 0.000000 + 1.884956 3.015929 inf 0.000000 0.000000 + 2.010619 3.015929 inf 0.000000 0.000000 + 2.136283 3.015929 inf 0.000000 0.000000 + 2.261947 3.015929 inf 0.000000 0.000000 + 2.387610 3.015929 inf 0.000000 0.000000 + 2.513274 3.015929 23.364960 -48.565211 7.287315 + 2.638938 3.015929 17.754438 -40.729015 7.287315 + 2.764602 3.015929 13.128642 -32.892819 7.287315 + 2.890265 3.015929 9.485694 -25.074998 7.298144 + 3.015929 3.015929 6.824806 -17.283199 7.324310 diff --git a/regtest/analysis/rt-fes-periodic/histo1d.reference b/regtest/analysis/rt-fes-periodic/histo1d.reference new file mode 100644 index 0000000000000000000000000000000000000000..bc14a063a22ca7f8dfbc2e5c6cf0736af48a7245 --- /dev/null +++ b/regtest/analysis/rt-fes-periodic/histo1d.reference @@ -0,0 +1,106 @@ +#! FIELDS phi h1d dh1d_phi +#! SET normalisation 20.000000 +#! SET min_phi -pi +#! SET max_phi pi +#! SET nbins_phi 100 +#! SET periodic_phi true + -3.141593 0.064285 0.967419 + -3.078761 0.135841 1.190737 + -3.015929 0.193453 0.481581 + -2.953097 0.185956 -0.691722 + -2.890265 0.122879 -1.125190 + -2.827433 0.067102 -0.517063 + -2.764602 0.066365 0.495086 + -2.701770 0.121241 1.121431 + -2.638938 0.185008 0.717044 + -2.576106 0.194862 -0.428102 + -2.513274 0.142668 -1.047888 + -2.450442 0.088635 -0.502236 + -2.387610 0.090690 0.561606 + -2.324779 0.146710 1.044251 + -2.261947 0.196414 0.360391 + -2.199115 0.181950 -0.774368 + -2.136283 0.116391 -1.120443 + -2.073451 0.063261 -0.439695 + -2.010619 0.071387 0.737324 + -1.947787 0.155771 1.897838 + -1.884956 0.296093 2.404422 + -1.822124 0.435660 1.891323 + -1.759292 0.526466 1.061767 + -1.696460 0.593522 1.371417 + -1.633628 0.738519 3.487060 + -1.570796 1.037242 5.819761 + -1.507964 1.417953 5.759760 + -1.445133 1.697370 2.756448 + -1.382301 1.740782 -1.347109 + -1.319469 1.554217 -4.254262 + -1.256637 1.249569 -5.166337 + -1.193805 0.922972 -5.190629 + -1.130973 0.600999 -4.966601 + -1.068142 0.316818 -3.888380 + -1.005310 0.125622 -2.160890 + -0.942478 0.035716 -0.805634 + -0.879646 0.007210 -0.204124 + -0.816814 0.000822 -0.027246 + -0.753982 0.000000 0.000000 + -0.691150 0.000000 0.000000 + -0.628319 0.000000 0.000000 + -0.565487 0.000000 0.000000 + -0.502655 0.000000 0.000000 + -0.439823 0.000000 0.000000 + -0.376991 0.000000 0.000000 + -0.314159 0.000000 0.000000 + -0.251327 0.000000 0.000000 + -0.188496 0.000000 0.000000 + -0.125664 0.000000 0.000000 + -0.062832 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.062832 0.000000 0.000000 + 0.125664 0.000000 0.000000 + 0.188496 0.000000 0.000000 + 0.251327 0.000000 0.000000 + 0.314159 0.000000 0.000000 + 0.376991 0.000000 0.000000 + 0.439823 0.000000 0.000000 + 0.502655 0.000000 0.000000 + 0.565487 0.000000 0.000000 + 0.628319 0.000000 0.000000 + 0.691150 0.000000 0.000000 + 0.753982 0.000000 0.000000 + 0.816814 0.000000 0.000000 + 0.879646 0.000000 0.000000 + 0.942478 0.000000 0.000000 + 1.005310 0.000000 0.000000 + 1.068142 0.000000 0.000000 + 1.130973 0.000000 0.000000 + 1.193805 0.000000 0.000000 + 1.256637 0.000000 0.000000 + 1.319469 0.000000 0.000000 + 1.382301 0.000000 0.000000 + 1.445133 0.000000 0.000000 + 1.507964 0.000000 0.000000 + 1.570796 0.000000 0.000000 + 1.633628 0.000000 0.000000 + 1.696460 0.000000 0.000000 + 1.759292 0.000000 0.000000 + 1.822124 0.000000 0.000000 + 1.884956 0.000000 0.000000 + 1.947787 0.000000 0.000000 + 2.010619 0.000000 0.000000 + 2.073451 0.000000 0.000000 + 2.136283 0.000000 0.000000 + 2.199115 0.000000 0.000000 + 2.261947 0.000000 0.000000 + 2.324779 0.000000 0.000000 + 2.387610 0.000000 0.000000 + 2.450442 0.000000 0.000000 + 2.513274 0.000000 0.000000 + 2.576106 0.000000 0.000000 + 2.638938 0.000000 0.000000 + 2.701770 0.000000 0.000000 + 2.764602 0.000000 0.000000 + 2.827433 0.000000 0.000000 + 2.890265 0.000062 0.002500 + 2.953097 0.000638 0.021618 + 3.015929 0.004405 0.121636 + 3.078761 0.020499 0.437292 diff --git a/regtest/analysis/rt-fes-periodic/histo2d.reference b/regtest/analysis/rt-fes-periodic/histo2d.reference new file mode 100644 index 0000000000000000000000000000000000000000..22a42aeaaed1aefd89a8ca57b28c5751c90d18c6 --- /dev/null +++ b/regtest/analysis/rt-fes-periodic/histo2d.reference @@ -0,0 +1,2559 @@ +#! FIELDS phi psi h2d dh2d_phi dh2d_psi +#! SET normalisation 20.000000 +#! SET min_phi -pi +#! SET max_phi pi +#! SET nbins_phi 50 +#! SET periodic_phi true +#! SET min_psi -pi +#! SET max_psi pi +#! SET nbins_psi 50 +#! SET periodic_psi true + -3.141593 -3.141593 0.072166 0.274508 -0.439322 + -3.015929 -3.141593 0.096027 0.073199 -0.590230 + -2.890265 -3.141593 0.088220 -0.180718 -0.559344 + -2.764602 -3.141593 0.059006 -0.246519 -0.408712 + -2.638938 -3.141593 0.032868 -0.158819 -0.273362 + -2.513274 -3.141593 0.018716 -0.074470 -0.193198 + -2.387610 -3.141593 0.012138 -0.036344 -0.144429 + -2.261947 -3.141593 0.008518 -0.024147 -0.108625 + -2.136283 -3.141593 0.005659 -0.021350 -0.073924 + -2.010619 -3.141593 0.003462 -0.010186 -0.040074 + -1.884956 -3.141593 0.004665 0.039643 -0.018873 + -1.759292 -3.141593 0.017466 0.185570 -0.021975 + -1.633628 -3.141593 0.056330 0.442447 -0.059679 + -1.507964 -3.141593 0.124304 0.588420 -0.130314 + -1.382301 -3.141593 0.184988 0.294750 -0.193814 + -1.256637 -3.141593 0.185513 -0.287221 -0.194364 + -1.130973 -3.141593 0.125358 -0.587910 -0.131339 + -1.005310 -3.141593 0.057079 -0.447012 -0.059803 + -0.879646 -3.141593 0.017513 -0.192166 -0.018348 + -0.753982 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2.638938 3.015929 0.000810 0.013234 -0.002368 + 2.764602 3.015929 0.005178 0.068280 -0.015127 + 2.890265 3.015929 0.022306 0.224239 -0.065265 + 3.015929 3.015929 0.064821 0.449146 -0.190340 diff --git a/regtest/analysis/rt-fes-periodic/plumed.dat b/regtest/analysis/rt-fes-periodic/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..4d278bc41ee93cbbc79d33468d87faa2f9ff1fe5 --- /dev/null +++ b/regtest/analysis/rt-fes-periodic/plumed.dat @@ -0,0 +1,29 @@ +phi: TORSION ATOMS=5,7,9,15 NOPBC +psi: TORSION ATOMS=7,9,15,17 NOPBC + +HISTOGRAM ... + ARG=phi + GRID_MIN=-pi + GRID_MAX=pi + GRID_BIN=100 + BANDWIDTH=0.1 + LABEL=h1d +... HISTOGRAM + +HISTOGRAM ... + ARG=phi,psi + GRID_MIN=-pi,-pi + GRID_MAX=pi,pi + GRID_BIN=50,50 + BANDWIDTH=0.2,0.2 + LABEL=h2d +... HISTOGRAM + +CONVERT_TO_FES GRID=h1d TEMP=300 LABEL=f1d +CONVERT_TO_FES GRID=h2d TEMP=300 LABEL=f2d + +DUMPGRID GRID=h1d FILE=histo1d +DUMPGRID GRID=h2d FILE=histo2d +DUMPGRID GRID=f1d FILE=fes1d +DUMPGRID GRID=f2d FILE=fes2d + diff --git a/regtest/analysis/rt-fes-periodic/traj.gro b/regtest/analysis/rt-fes-periodic/traj.gro new file mode 100644 index 0000000000000000000000000000000000000000..c1c387a0144ec8021b9e5b0453be534f2ca906e2 --- /dev/null +++ b/regtest/analysis/rt-fes-periodic/traj.gro @@ -0,0 +1,525 @@ +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 0.00000 + 22 + 1ACE HH31 1 1.474 1.585 1.200 + 1ACE CH3 2 1.483 1.508 1.277 + 1ACE HH32 3 1.476 1.561 1.372 + 1ACE HH33 4 1.578 1.455 1.278 + 1ACE C 5 1.353 1.428 1.279 + 1ACE O 6 1.263 1.449 1.357 + 2ALA N 7 1.343 1.328 1.191 + 2ALA H 8 1.415 1.321 1.120 + 2ALA CA 9 1.233 1.239 1.159 + 2ALA HA 10 1.144 1.302 1.155 + 2ALA CB 11 1.244 1.182 1.013 + 2ALA HB1 12 1.341 1.136 0.992 + 2ALA HB2 13 1.159 1.117 0.994 + 2ALA HB3 14 1.242 1.265 0.942 + 2ALA C 15 1.207 1.140 1.271 + 2ALA O 16 1.214 1.017 1.241 + 3NME N 17 1.191 1.177 1.398 + 3NME H 18 1.192 1.275 1.421 + 3NME CH3 19 1.189 1.086 1.518 + 3NME HH31 20 1.170 0.983 1.487 + 3NME HH32 21 1.283 1.087 1.574 + 3NME HH33 22 1.108 1.127 1.578 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 1.00000 + 22 + 1ACE HH31 1 1.480 1.571 1.214 + 1ACE CH3 2 1.481 1.493 1.289 + 1ACE HH32 3 1.502 1.528 1.390 + 1ACE HH33 4 1.551 1.417 1.255 + 1ACE C 5 1.344 1.432 1.275 + 1ACE O 6 1.250 1.462 1.345 + 2ALA N 7 1.342 1.327 1.193 + 2ALA H 8 1.430 1.313 1.144 + 2ALA CA 9 1.233 1.244 1.166 + 2ALA HA 10 1.144 1.307 1.173 + 2ALA CB 11 1.240 1.189 1.017 + 2ALA HB1 12 1.327 1.124 1.000 + 2ALA HB2 13 1.150 1.128 1.005 + 2ALA HB3 14 1.251 1.267 0.941 + 2ALA C 15 1.221 1.133 1.271 + 2ALA O 16 1.217 1.015 1.238 + 3NME N 17 1.204 1.174 1.395 + 3NME H 18 1.200 1.275 1.398 + 3NME CH3 19 1.188 1.089 1.516 + 3NME HH31 20 1.083 1.086 1.543 + 3NME HH32 21 1.233 0.990 1.511 + 3NME HH33 22 1.241 1.141 1.596 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 2.00000 + 22 + 1ACE HH31 1 1.532 1.520 1.209 + 1ACE CH3 2 1.478 1.493 1.300 + 1ACE HH32 3 1.465 1.586 1.356 + 1ACE HH33 4 1.548 1.426 1.350 + 1ACE C 5 1.352 1.423 1.279 + 1ACE O 6 1.252 1.461 1.340 + 2ALA N 7 1.351 1.326 1.190 + 2ALA H 8 1.442 1.293 1.160 + 2ALA CA 9 1.232 1.244 1.160 + 2ALA HA 10 1.146 1.310 1.151 + 2ALA CB 11 1.241 1.190 1.016 + 2ALA HB1 12 1.333 1.132 1.008 + 2ALA HB2 13 1.160 1.123 0.986 + 2ALA HB3 14 1.242 1.280 0.955 + 2ALA C 15 1.203 1.138 1.270 + 2ALA O 16 1.161 1.021 1.240 + 3NME N 17 1.230 1.171 1.396 + 3NME H 18 1.257 1.266 1.417 + 3NME CH3 19 1.217 1.090 1.512 + 3NME HH31 20 1.144 1.011 1.493 + 3NME HH32 21 1.307 1.029 1.526 + 3NME HH33 22 1.212 1.146 1.605 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 3.00000 + 22 + 1ACE HH31 1 1.439 1.582 1.175 + 1ACE CH3 2 1.474 1.516 1.254 + 1ACE HH32 3 1.480 1.585 1.338 + 1ACE HH33 4 1.569 1.465 1.242 + 1ACE C 5 1.364 1.419 1.280 + 1ACE O 6 1.277 1.446 1.367 + 2ALA N 7 1.358 1.323 1.194 + 2ALA H 8 1.443 1.313 1.140 + 2ALA CA 9 1.235 1.243 1.164 + 2ALA HA 10 1.150 1.310 1.170 + 2ALA CB 11 1.240 1.197 1.019 + 2ALA HB1 12 1.316 1.119 1.016 + 2ALA HB2 13 1.145 1.157 0.982 + 2ALA HB3 14 1.279 1.276 0.955 + 2ALA C 15 1.201 1.137 1.272 + 2ALA O 16 1.172 1.021 1.232 + 3NME N 17 1.218 1.166 1.402 + 3NME H 18 1.240 1.259 1.434 + 3NME CH3 19 1.186 1.086 1.518 + 3NME HH31 20 1.225 0.984 1.527 + 3NME HH32 21 1.193 1.134 1.616 + 3NME HH33 22 1.081 1.058 1.509 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 4.00000 + 22 + 1ACE HH31 1 1.549 1.508 1.196 + 1ACE CH3 2 1.500 1.486 1.290 + 1ACE HH32 3 1.487 1.571 1.357 + 1ACE HH33 4 1.563 1.415 1.343 + 1ACE C 5 1.362 1.425 1.270 + 1ACE O 6 1.265 1.465 1.340 + 2ALA N 7 1.349 1.324 1.182 + 2ALA H 8 1.432 1.287 1.138 + 2ALA CA 9 1.221 1.249 1.168 + 2ALA HA 10 1.138 1.318 1.184 + 2ALA CB 11 1.201 1.194 1.025 + 2ALA HB1 12 1.276 1.117 1.005 + 2ALA HB2 13 1.096 1.165 1.014 + 2ALA HB3 14 1.229 1.265 0.947 + 2ALA C 15 1.217 1.141 1.275 + 2ALA O 16 1.234 1.024 1.243 + 3NME N 17 1.183 1.174 1.400 + 3NME H 18 1.184 1.274 1.412 + 3NME CH3 19 1.187 1.078 1.509 + 3NME HH31 20 1.248 0.990 1.490 + 3NME HH32 21 1.220 1.120 1.604 + 3NME HH33 22 1.088 1.035 1.527 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 5.00000 + 22 + 1ACE HH31 1 1.449 1.585 1.168 + 1ACE CH3 2 1.479 1.518 1.248 + 1ACE HH32 3 1.523 1.577 1.328 + 1ACE HH33 4 1.565 1.461 1.213 + 1ACE C 5 1.364 1.422 1.284 + 1ACE O 6 1.305 1.438 1.389 + 2ALA N 7 1.347 1.326 1.187 + 2ALA H 8 1.423 1.328 1.122 + 2ALA CA 9 1.226 1.241 1.162 + 2ALA HA 10 1.139 1.308 1.162 + 2ALA CB 11 1.236 1.193 1.023 + 2ALA HB1 12 1.314 1.117 1.012 + 2ALA HB2 13 1.137 1.167 0.986 + 2ALA HB3 14 1.273 1.278 0.966 + 2ALA C 15 1.195 1.133 1.268 + 2ALA O 16 1.173 1.016 1.239 + 3NME N 17 1.204 1.175 1.393 + 3NME H 18 1.211 1.275 1.403 + 3NME CH3 19 1.188 1.090 1.513 + 3NME HH31 20 1.089 1.044 1.509 + 3NME HH32 21 1.267 1.014 1.509 + 3NME HH33 22 1.189 1.145 1.607 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 6.00000 + 22 + 1ACE HH31 1 1.517 1.511 1.181 + 1ACE CH3 2 1.490 1.488 1.284 + 1ACE HH32 3 1.482 1.582 1.339 + 1ACE HH33 4 1.569 1.421 1.316 + 1ACE C 5 1.359 1.414 1.282 + 1ACE O 6 1.272 1.447 1.358 + 2ALA N 7 1.351 1.320 1.186 + 2ALA H 8 1.434 1.297 1.133 + 2ALA CA 9 1.220 1.251 1.159 + 2ALA HA 10 1.139 1.323 1.167 + 2ALA CB 11 1.220 1.194 1.018 + 2ALA HB1 12 1.298 1.120 1.003 + 2ALA HB2 13 1.120 1.158 0.994 + 2ALA HB3 14 1.224 1.286 0.960 + 2ALA C 15 1.201 1.139 1.270 + 2ALA O 16 1.190 1.022 1.239 + 3NME N 17 1.203 1.178 1.393 + 3NME H 18 1.207 1.277 1.409 + 3NME CH3 19 1.211 1.102 1.515 + 3NME HH31 20 1.111 1.064 1.534 + 3NME HH32 21 1.275 1.017 1.492 + 3NME HH33 22 1.264 1.151 1.597 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 7.00000 + 22 + 1ACE HH31 1 1.483 1.590 1.185 + 1ACE CH3 2 1.505 1.501 1.245 + 1ACE HH32 3 1.538 1.533 1.344 + 1ACE HH33 4 1.580 1.430 1.209 + 1ACE C 5 1.379 1.418 1.267 + 1ACE O 6 1.298 1.443 1.349 + 2ALA N 7 1.360 1.320 1.187 + 2ALA H 8 1.426 1.297 1.114 + 2ALA CA 9 1.224 1.253 1.180 + 2ALA HA 10 1.147 1.326 1.205 + 2ALA CB 11 1.174 1.215 1.037 + 2ALA HB1 12 1.245 1.152 0.983 + 2ALA HB2 13 1.084 1.154 1.032 + 2ALA HB3 14 1.153 1.311 0.992 + 2ALA C 15 1.212 1.141 1.280 + 2ALA O 16 1.219 1.022 1.244 + 3NME N 17 1.191 1.176 1.408 + 3NME H 18 1.207 1.275 1.423 + 3NME CH3 19 1.162 1.068 1.509 + 3NME HH31 20 1.229 0.982 1.503 + 3NME HH32 21 1.162 1.109 1.610 + 3NME HH33 22 1.056 1.044 1.499 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 8.00000 + 22 + 1ACE HH31 1 1.576 1.425 1.169 + 1ACE CH3 2 1.523 1.455 1.260 + 1ACE HH32 3 1.547 1.556 1.294 + 1ACE HH33 4 1.566 1.393 1.338 + 1ACE C 5 1.385 1.422 1.255 + 1ACE O 6 1.308 1.499 1.305 + 2ALA N 7 1.346 1.311 1.189 + 2ALA H 8 1.419 1.248 1.159 + 2ALA CA 9 1.210 1.260 1.193 + 2ALA HA 10 1.139 1.326 1.242 + 2ALA CB 11 1.152 1.252 1.051 + 2ALA HB1 12 1.230 1.210 0.987 + 2ALA HB2 13 1.066 1.185 1.052 + 2ALA HB3 14 1.127 1.354 1.024 + 2ALA C 15 1.206 1.136 1.282 + 2ALA O 16 1.195 1.023 1.229 + 3NME N 17 1.210 1.152 1.420 + 3NME H 18 1.221 1.243 1.463 + 3NME CH3 19 1.185 1.048 1.518 + 3NME HH31 20 1.195 0.948 1.475 + 3NME HH32 21 1.261 1.070 1.593 + 3NME HH33 22 1.088 1.064 1.565 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 9.00000 + 22 + 1ACE HH31 1 1.515 1.474 1.040 + 1ACE CH3 2 1.535 1.461 1.147 + 1ACE HH32 3 1.561 1.560 1.184 + 1ACE HH33 4 1.612 1.386 1.165 + 1ACE C 5 1.406 1.430 1.217 + 1ACE O 6 1.361 1.502 1.307 + 2ALA N 7 1.345 1.316 1.190 + 2ALA H 8 1.384 1.254 1.121 + 2ALA CA 9 1.217 1.277 1.242 + 2ALA HA 10 1.187 1.348 1.319 + 2ALA CB 11 1.111 1.278 1.134 + 2ALA HB1 12 1.129 1.198 1.062 + 2ALA HB2 13 1.018 1.269 1.189 + 2ALA HB3 14 1.121 1.372 1.079 + 2ALA C 15 1.217 1.133 1.309 + 2ALA O 16 1.293 1.044 1.265 + 3NME N 17 1.132 1.116 1.408 + 3NME H 18 1.076 1.195 1.437 + 3NME CH3 19 1.112 1.003 1.490 + 3NME HH31 20 1.156 0.910 1.456 + 3NME HH32 21 1.153 1.026 1.588 + 3NME HH33 22 1.005 0.985 1.500 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 10.00000 + 22 + 1ACE HH31 1 1.536 1.485 1.135 + 1ACE CH3 2 1.521 1.460 1.240 + 1ACE HH32 3 1.528 1.557 1.289 + 1ACE HH33 4 1.602 1.397 1.276 + 1ACE C 5 1.385 1.401 1.261 + 1ACE O 6 1.341 1.416 1.373 + 2ALA N 7 1.322 1.332 1.167 + 2ALA H 8 1.364 1.316 1.076 + 2ALA CA 9 1.190 1.273 1.177 + 2ALA HA 10 1.125 1.352 1.216 + 2ALA CB 11 1.134 1.230 1.038 + 2ALA HB1 12 1.167 1.128 1.016 + 2ALA HB2 13 1.026 1.238 1.046 + 2ALA HB3 14 1.174 1.287 0.953 + 2ALA C 15 1.183 1.157 1.283 + 2ALA O 16 1.111 1.061 1.259 + 3NME N 17 1.264 1.157 1.396 + 3NME H 18 1.320 1.241 1.405 + 3NME CH3 19 1.264 1.070 1.510 + 3NME HH31 20 1.163 1.057 1.548 + 3NME HH32 21 1.311 0.974 1.487 + 3NME HH33 22 1.326 1.109 1.592 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 11.00000 + 22 + 1ACE HH31 1 1.607 1.359 1.178 + 1ACE CH3 2 1.535 1.442 1.176 + 1ACE HH32 3 1.521 1.470 1.072 + 1ACE HH33 4 1.569 1.533 1.224 + 1ACE C 5 1.402 1.412 1.242 + 1ACE O 6 1.368 1.454 1.350 + 2ALA N 7 1.319 1.332 1.177 + 2ALA H 8 1.363 1.279 1.103 + 2ALA CA 9 1.194 1.289 1.231 + 2ALA HA 10 1.153 1.355 1.308 + 2ALA CB 11 1.092 1.300 1.113 + 2ALA HB1 12 1.137 1.243 1.032 + 2ALA HB2 13 1.001 1.243 1.131 + 2ALA HB3 14 1.070 1.405 1.095 + 2ALA C 15 1.198 1.143 1.290 + 2ALA O 16 1.237 1.057 1.213 + 3NME N 17 1.171 1.126 1.422 + 3NME H 18 1.164 1.213 1.472 + 3NME CH3 19 1.200 1.009 1.496 + 3NME HH31 20 1.118 0.938 1.493 + 3NME HH32 21 1.284 0.953 1.454 + 3NME HH33 22 1.230 1.031 1.598 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 12.00000 + 22 + 1ACE HH31 1 1.491 1.569 1.138 + 1ACE CH3 2 1.511 1.462 1.134 + 1ACE HH32 3 1.614 1.449 1.166 + 1ACE HH33 4 1.495 1.444 1.028 + 1ACE C 5 1.416 1.394 1.229 + 1ACE O 6 1.445 1.392 1.345 + 2ALA N 7 1.299 1.357 1.181 + 2ALA H 8 1.278 1.358 1.082 + 2ALA CA 9 1.196 1.301 1.267 + 2ALA HA 10 1.185 1.364 1.355 + 2ALA CB 11 1.063 1.319 1.182 + 2ALA HB1 12 1.057 1.248 1.100 + 2ALA HB2 13 0.976 1.288 1.240 + 2ALA HB3 14 1.037 1.423 1.161 + 2ALA C 15 1.226 1.161 1.304 + 2ALA O 16 1.317 1.094 1.258 + 3NME N 17 1.135 1.110 1.387 + 3NME H 18 1.064 1.174 1.419 + 3NME CH3 19 1.121 0.972 1.429 + 3NME HH31 20 1.163 0.900 1.358 + 3NME HH32 21 1.177 0.954 1.520 + 3NME HH33 22 1.016 0.942 1.428 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 13.00000 + 22 + 1ACE HH31 1 1.528 1.537 1.077 + 1ACE CH3 2 1.543 1.448 1.137 + 1ACE HH32 3 1.634 1.463 1.195 + 1ACE HH33 4 1.560 1.362 1.072 + 1ACE C 5 1.421 1.428 1.229 + 1ACE O 6 1.396 1.520 1.301 + 2ALA N 7 1.355 1.314 1.219 + 2ALA H 8 1.385 1.241 1.156 + 2ALA CA 9 1.249 1.276 1.311 + 2ALA HA 10 1.297 1.288 1.409 + 2ALA CB 11 1.122 1.359 1.284 + 2ALA HB1 12 1.072 1.325 1.193 + 2ALA HB2 13 1.053 1.352 1.367 + 2ALA HB3 14 1.153 1.463 1.275 + 2ALA C 15 1.204 1.131 1.290 + 2ALA O 16 1.225 1.070 1.185 + 3NME N 17 1.131 1.077 1.382 + 3NME H 18 1.104 1.132 1.463 + 3NME CH3 19 1.083 0.939 1.380 + 3NME HH31 20 1.012 0.925 1.298 + 3NME HH32 21 1.168 0.871 1.372 + 3NME HH33 22 1.036 0.915 1.475 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 14.00000 + 22 + 1ACE HH31 1 1.543 1.468 1.123 + 1ACE CH3 2 1.548 1.443 1.229 + 1ACE HH32 3 1.566 1.540 1.276 + 1ACE HH33 4 1.634 1.382 1.257 + 1ACE C 5 1.420 1.385 1.285 + 1ACE O 6 1.412 1.375 1.404 + 2ALA N 7 1.324 1.361 1.200 + 2ALA H 8 1.345 1.354 1.101 + 2ALA CA 9 1.189 1.323 1.244 + 2ALA HA 10 1.163 1.394 1.323 + 2ALA CB 11 1.094 1.344 1.125 + 2ALA HB1 12 1.098 1.270 1.045 + 2ALA HB2 13 0.995 1.352 1.170 + 2ALA HB3 14 1.120 1.440 1.079 + 2ALA C 15 1.166 1.169 1.284 + 2ALA O 16 1.055 1.145 1.330 + 3NME N 17 1.263 1.077 1.279 + 3NME H 18 1.356 1.102 1.247 + 3NME CH3 19 1.246 0.942 1.335 + 3NME HH31 20 1.142 0.911 1.345 + 3NME HH32 21 1.293 0.868 1.270 + 3NME HH33 22 1.292 0.934 1.434 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 15.00000 + 22 + 1ACE HH31 1 1.508 1.417 1.043 + 1ACE CH3 2 1.539 1.448 1.143 + 1ACE HH32 3 1.565 1.553 1.146 + 1ACE HH33 4 1.630 1.395 1.169 + 1ACE C 5 1.438 1.410 1.253 + 1ACE O 6 1.429 1.471 1.356 + 2ALA N 7 1.348 1.327 1.217 + 2ALA H 8 1.362 1.285 1.126 + 2ALA CA 9 1.233 1.289 1.298 + 2ALA HA 10 1.269 1.295 1.401 + 2ALA CB 11 1.107 1.379 1.286 + 2ALA HB1 12 1.057 1.360 1.191 + 2ALA HB2 13 1.034 1.369 1.366 + 2ALA HB3 14 1.141 1.482 1.282 + 2ALA C 15 1.192 1.141 1.266 + 2ALA O 16 1.220 1.089 1.156 + 3NME N 17 1.131 1.075 1.364 + 3NME H 18 1.117 1.126 1.450 + 3NME CH3 19 1.090 0.931 1.376 + 3NME HH31 20 1.156 0.880 1.446 + 3NME HH32 21 0.996 0.929 1.431 + 3NME HH33 22 1.090 0.874 1.283 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 16.00000 + 22 + 1ACE HH31 1 1.587 1.386 1.166 + 1ACE CH3 2 1.554 1.425 1.262 + 1ACE HH32 3 1.559 1.534 1.266 + 1ACE HH33 4 1.627 1.390 1.335 + 1ACE C 5 1.417 1.372 1.300 + 1ACE O 6 1.390 1.364 1.421 + 2ALA N 7 1.334 1.344 1.205 + 2ALA H 8 1.365 1.367 1.111 + 2ALA CA 9 1.190 1.324 1.235 + 2ALA HA 10 1.160 1.386 1.319 + 2ALA CB 11 1.105 1.363 1.112 + 2ALA HB1 12 1.129 1.297 1.029 + 2ALA HB2 13 0.999 1.351 1.131 + 2ALA HB3 14 1.125 1.467 1.088 + 2ALA C 15 1.162 1.180 1.282 + 2ALA O 16 1.054 1.128 1.258 + 3NME N 17 1.261 1.106 1.318 + 3NME H 18 1.349 1.152 1.336 + 3NME CH3 19 1.250 0.960 1.324 + 3NME HH31 20 1.264 0.908 1.229 + 3NME HH32 21 1.322 0.926 1.399 + 3NME HH33 22 1.153 0.923 1.357 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 17.00000 + 22 + 1ACE HH31 1 1.614 1.382 1.173 + 1ACE CH3 2 1.559 1.432 1.253 + 1ACE HH32 3 1.547 1.532 1.213 + 1ACE HH33 4 1.625 1.444 1.339 + 1ACE C 5 1.426 1.380 1.288 + 1ACE O 6 1.411 1.348 1.406 + 2ALA N 7 1.325 1.370 1.200 + 2ALA H 8 1.341 1.388 1.102 + 2ALA CA 9 1.189 1.318 1.239 + 2ALA HA 10 1.170 1.358 1.338 + 2ALA CB 11 1.084 1.388 1.158 + 2ALA HB1 12 1.113 1.369 1.055 + 2ALA HB2 13 0.994 1.336 1.189 + 2ALA HB3 14 1.075 1.493 1.186 + 2ALA C 15 1.170 1.163 1.252 + 2ALA O 16 1.097 1.103 1.171 + 3NME N 17 1.235 1.099 1.349 + 3NME H 18 1.305 1.153 1.399 + 3NME CH3 19 1.220 0.964 1.393 + 3NME HH31 20 1.315 0.912 1.406 + 3NME HH32 21 1.168 0.953 1.489 + 3NME HH33 22 1.178 0.897 1.318 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 18.00000 + 22 + 1ACE HH31 1 1.555 1.419 1.126 + 1ACE CH3 2 1.554 1.431 1.235 + 1ACE HH32 3 1.554 1.535 1.267 + 1ACE HH33 4 1.638 1.381 1.283 + 1ACE C 5 1.423 1.378 1.292 + 1ACE O 6 1.416 1.347 1.409 + 2ALA N 7 1.322 1.351 1.211 + 2ALA H 8 1.350 1.370 1.115 + 2ALA CA 9 1.185 1.318 1.251 + 2ALA HA 10 1.171 1.358 1.352 + 2ALA CB 11 1.091 1.400 1.149 + 2ALA HB1 12 1.059 1.346 1.060 + 2ALA HB2 13 1.008 1.443 1.205 + 2ALA HB3 14 1.154 1.480 1.109 + 2ALA C 15 1.163 1.166 1.255 + 2ALA O 16 1.060 1.108 1.214 + 3NME N 17 1.255 1.102 1.328 + 3NME H 18 1.335 1.159 1.354 + 3NME CH3 19 1.246 0.964 1.369 + 3NME HH31 20 1.154 0.913 1.344 + 3NME HH32 21 1.323 0.899 1.327 + 3NME HH33 22 1.251 0.953 1.477 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 19.00000 + 22 + 1ACE HH31 1 1.559 1.326 1.133 + 1ACE CH3 2 1.552 1.413 1.200 + 1ACE HH32 3 1.538 1.504 1.142 + 1ACE HH33 4 1.631 1.428 1.273 + 1ACE C 5 1.426 1.375 1.280 + 1ACE O 6 1.428 1.345 1.398 + 2ALA N 7 1.319 1.363 1.209 + 2ALA H 8 1.322 1.382 1.110 + 2ALA CA 9 1.191 1.329 1.265 + 2ALA HA 10 1.186 1.364 1.368 + 2ALA CB 11 1.075 1.391 1.178 + 2ALA HB1 12 1.098 1.383 1.072 + 2ALA HB2 13 0.980 1.348 1.211 + 2ALA HB3 14 1.066 1.499 1.192 + 2ALA C 15 1.169 1.174 1.275 + 2ALA O 16 1.086 1.118 1.203 + 3NME N 17 1.233 1.105 1.363 + 3NME H 18 1.312 1.150 1.405 + 3NME CH3 19 1.242 0.956 1.350 + 3NME HH31 20 1.219 0.899 1.440 + 3NME HH32 21 1.165 0.918 1.284 + 3NME HH33 22 1.333 0.921 1.301 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 20.00000 + 22 + 1ACE HH31 1 1.622 1.459 1.287 + 1ACE CH3 2 1.546 1.434 1.214 + 1ACE HH32 3 1.578 1.365 1.135 + 1ACE HH33 4 1.509 1.531 1.180 + 1ACE C 5 1.430 1.358 1.283 + 1ACE O 6 1.444 1.310 1.394 + 2ALA N 7 1.315 1.370 1.215 + 2ALA H 8 1.323 1.427 1.132 + 2ALA CA 9 1.178 1.334 1.258 + 2ALA HA 10 1.163 1.376 1.357 + 2ALA CB 11 1.079 1.393 1.158 + 2ALA HB1 12 1.096 1.348 1.060 + 2ALA HB2 13 0.979 1.367 1.192 + 2ALA HB3 14 1.087 1.501 1.165 + 2ALA C 15 1.163 1.177 1.270 + 2ALA O 16 1.073 1.114 1.216 + 3NME N 17 1.249 1.110 1.347 + 3NME H 18 1.324 1.165 1.388 + 3NME CH3 19 1.242 0.964 1.360 + 3NME HH31 20 1.325 0.920 1.416 + 3NME HH32 21 1.151 0.938 1.414 + 3NME HH33 22 1.221 0.913 1.266 + 10.00000 10.00000 10.00000