diff --git a/regtest/has-almost/rt1/Makefile b/regtest/has-almost/rt1/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/has-almost/rt1/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/has-almost/rt1/ala12_trajectory.xyz.0 b/regtest/has-almost/rt1/ala12_trajectory.xyz.0 new file mode 100644 index 0000000000000000000000000000000000000000..ddf508adda823167b0ab6b2a0e0bdd87cdbf3fa4 --- /dev/null +++ b/regtest/has-almost/rt1/ala12_trajectory.xyz.0 @@ -0,0 +1,1608 @@ +132 + 100. 100. 100. +HH31 -0.9105 -0.2402 2.1804 +CH3 -0.893 -0.3352 2.2308 +HH32 -0.9504 -0.3501 2.3223 +HH33 -0.9067 -0.4173 2.1604 +C -0.745 -0.3303 2.2659 +O -0.6909 -0.2213 2.2834 +N -0.6812 -0.4475 2.2683 +H -0.7324 -0.5304 2.2418 +CA -0.5397 -0.4597 2.2969 +HA -0.4882 -0.386 2.2353 +CB -0.5075 -0.4366 2.4443 +HB1 -0.401 -0.4351 2.4674 +HB2 -0.5438 -0.5144 2.5114 +HB3 -0.5561 -0.3425 2.4701 +C 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-1.6078 1.4483 diff --git a/regtest/has-almost/rt1/colvar.0.reference b/regtest/has-almost/rt1/colvar.0.reference new file mode 100644 index 0000000000000000000000000000000000000000..a72823e0bb9f072f9bdf4a234c29a2d099c8f616 --- /dev/null +++ b/regtest/has-almost/rt1/colvar.0.reference @@ -0,0 +1,13 @@ +#! FIELDS time cse cs + 0.000000 52.9900 86.6797 + 0.050000 61.3149 56.3012 + 0.100000 34.8447 38.1827 + 0.150000 9.5136 13.8305 + 0.200000 5.6584 18.7268 + 0.250000 34.7496 94.5782 + 0.300000 56.7011 58.3071 + 0.350000 24.5056 27.9176 + 0.400000 14.1439 15.3648 + 0.450000 17.0494 27.7054 + 0.500000 5.9365 1.2230 + 0.550000 12.0625 45.3258 diff --git a/regtest/has-almost/rt1/colvar.1.reference b/regtest/has-almost/rt1/colvar.1.reference new file mode 100644 index 0000000000000000000000000000000000000000..88686407cdd7683c701abddb040d10b2219a4ba3 --- /dev/null +++ b/regtest/has-almost/rt1/colvar.1.reference @@ -0,0 +1,13 @@ +#! FIELDS time cse cs + 0.000000 52.9900 45.3258 + 0.050000 61.3149 86.6797 + 0.100000 34.8447 56.3012 + 0.150000 9.5136 38.1827 + 0.200000 5.6584 13.8305 + 0.250000 34.7496 18.7268 + 0.300000 56.7011 94.5782 + 0.350000 24.5056 58.3071 + 0.400000 14.1439 27.9176 + 0.450000 17.0494 15.3648 + 0.500000 5.9365 27.7054 + 0.550000 12.0625 1.2230 diff --git a/regtest/has-almost/rt1/config b/regtest/has-almost/rt1/config new file mode 100644 index 0000000000000000000000000000000000000000..fd07f1edbb5b63f7c86cbaca1ca7298fb5a81ca4 --- /dev/null +++ b/regtest/has-almost/rt1/config @@ -0,0 +1,4 @@ +plumed_needs="almost" +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2" diff --git a/regtest/has-almost/rt1/plumed.dat b/regtest/has-almost/rt1/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..c0728089bf8139a082c8bc4e7c8f4e61157b4566 --- /dev/null +++ b/regtest/has-almost/rt1/plumed.dat @@ -0,0 +1,4 @@ +cse: CS2BACKBONE ATOMS=7-126 NRES=17 TERMINI=NONE,NONE DATA=../../data/ NEIGH_FREQ=1 ENSEMBLE +cs: CS2BACKBONE ATOMS=7-126 NRES=17 TERMINI=NONE,NONE DATA=../../data/ NEIGH_FREQ=1 + +PRINT ARG=cse,cs STRIDE=1 FILE=colvar FMT=%8.4f