diff --git a/regtest/basic/rt-pesmd/Makefile b/regtest/basic/rt-pesmd/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/basic/rt-pesmd/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt-pesmd/colv.reference b/regtest/basic/rt-pesmd/colv.reference new file mode 100644 index 0000000000000000000000000000000000000000..7fbf008c25ecd87efcf0971e50571c1f42f10368 --- /dev/null +++ b/regtest/basic/rt-pesmd/colv.reference @@ -0,0 +1,52 @@ +#! FIELDS time d1.x rr.bias rr.force2 + 0.000000 0.1000 0.0100 0.0400 + 0.005000 0.0993 0.0099 0.0394 + 0.010000 0.0987 0.0097 0.0390 + 0.015000 0.0981 0.0096 0.0385 + 0.020000 0.0982 0.0097 0.0386 + 0.025000 0.0984 0.0097 0.0387 + 0.030000 0.0989 0.0098 0.0392 + 0.035000 0.0993 0.0099 0.0394 + 0.040000 0.0996 0.0099 0.0397 + 0.045000 0.1001 0.0100 0.0401 + 0.050000 0.1004 0.0101 0.0403 + 0.055000 0.1008 0.0102 0.0406 + 0.060000 0.1004 0.0101 0.0403 + 0.065000 0.0995 0.0099 0.0396 + 0.070000 0.0988 0.0098 0.0391 + 0.075000 0.0988 0.0098 0.0390 + 0.080000 0.0985 0.0097 0.0388 + 0.085000 0.0984 0.0097 0.0388 + 0.090000 0.0984 0.0097 0.0387 + 0.095000 0.0982 0.0096 0.0385 + 0.100000 0.0978 0.0096 0.0383 + 0.105000 0.0976 0.0095 0.0381 + 0.110000 0.0974 0.0095 0.0379 + 0.115000 0.0968 0.0094 0.0375 + 0.120000 0.0961 0.0092 0.0369 + 0.125000 0.0952 0.0091 0.0362 + 0.130000 0.0934 0.0087 0.0349 + 0.135000 0.0919 0.0084 0.0338 + 0.140000 0.0919 0.0084 0.0338 + 0.145000 0.0928 0.0086 0.0344 + 0.150000 0.0946 0.0089 0.0358 + 0.155000 0.0969 0.0094 0.0376 + 0.160000 0.0994 0.0099 0.0396 + 0.165000 0.1023 0.0105 0.0419 + 0.170000 0.1061 0.0112 0.0450 + 0.175000 0.1084 0.0118 0.0470 + 0.180000 0.1110 0.0123 0.0493 + 0.185000 0.1133 0.0128 0.0514 + 0.190000 0.1151 0.0132 0.0530 + 0.195000 0.1169 0.0137 0.0547 + 0.200000 0.1184 0.0140 0.0560 + 0.205000 0.1207 0.0146 0.0583 + 0.210000 0.1233 0.0152 0.0608 + 0.215000 0.1247 0.0155 0.0622 + 0.220000 0.1259 0.0159 0.0634 + 0.225000 0.1276 0.0163 0.0651 + 0.230000 0.1291 0.0167 0.0666 + 0.235000 0.1301 0.0169 0.0678 + 0.240000 0.1304 0.0170 0.0680 + 0.245000 0.1310 0.0172 0.0686 + 0.250000 0.1312 0.0172 0.0689 diff --git a/regtest/basic/rt-pesmd/config b/regtest/basic/rt-pesmd/config new file mode 100644 index 0000000000000000000000000000000000000000..f65c8c59ba5f92e99416b6591eea47fb66fa7ec6 --- /dev/null +++ b/regtest/basic/rt-pesmd/config @@ -0,0 +1,2 @@ +type=plumed +arg="pesmd input.dat" diff --git a/regtest/basic/rt-pesmd/input.dat b/regtest/basic/rt-pesmd/input.dat new file mode 100644 index 0000000000000000000000000000000000000000..2a8df08091964057e0a3899c698dad29b59fc199 --- /dev/null +++ b/regtest/basic/rt-pesmd/input.dat @@ -0,0 +1,7 @@ +temperature 0.1 +friction 0.1 +tstep 0.005 +dimension 1 +nstep 50 +ipos 0.1 +periodic false diff --git a/regtest/basic/rt-pesmd/plumed.dat b/regtest/basic/rt-pesmd/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..da2d0d818199f54ea4c6da925e77c14cc16b80b6 --- /dev/null +++ b/regtest/basic/rt-pesmd/plumed.dat @@ -0,0 +1,3 @@ +d1: DISTANCE ATOMS=1,2 COMPONENTS +rr: RESTRAINT ARG=d1.x AT=0.0 KAPPA=2 +PRINT ARG=d1.x,rr.* FILE=colv FMT=%8.4f