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Commit ce4bbf4e authored by Gareth Tribello's avatar Gareth Tribello
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Added regtest for pesmd

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include ../../scripts/test.make
#! 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 0.0989 0.0098 0.0391
0.015000 0.0984 0.0097 0.0387
0.020000 0.0986 0.0097 0.0389
0.025000 0.0985 0.0097 0.0388
0.030000 0.0985 0.0097 0.0388
0.035000 0.0981 0.0096 0.0385
0.040000 0.0980 0.0096 0.0384
0.045000 0.0976 0.0095 0.0381
0.050000 0.0965 0.0093 0.0373
0.055000 0.0951 0.0091 0.0362
0.060000 0.0938 0.0088 0.0352
0.065000 0.0916 0.0084 0.0336
0.070000 0.0894 0.0080 0.0320
0.075000 0.0882 0.0078 0.0311
0.080000 0.0877 0.0077 0.0308
0.085000 0.0878 0.0077 0.0308
0.090000 0.0874 0.0076 0.0306
0.095000 0.0868 0.0075 0.0301
0.100000 0.0860 0.0074 0.0296
0.105000 0.0856 0.0073 0.0293
0.110000 0.0847 0.0072 0.0287
0.115000 0.0841 0.0071 0.0283
0.120000 0.0837 0.0070 0.0280
0.125000 0.0828 0.0069 0.0274
0.130000 0.0817 0.0067 0.0267
0.135000 0.0801 0.0064 0.0256
0.140000 0.0777 0.0060 0.0242
0.145000 0.0764 0.0058 0.0233
0.150000 0.0755 0.0057 0.0228
0.155000 0.0743 0.0055 0.0221
0.160000 0.0727 0.0053 0.0212
0.165000 0.0723 0.0052 0.0209
0.170000 0.0717 0.0051 0.0206
0.175000 0.0713 0.0051 0.0204
0.180000 0.0709 0.0050 0.0201
0.185000 0.0713 0.0051 0.0203
0.190000 0.0718 0.0052 0.0206
0.195000 0.0717 0.0051 0.0206
0.200000 0.0719 0.0052 0.0207
0.205000 0.0722 0.0052 0.0209
0.210000 0.0724 0.0052 0.0210
0.215000 0.0726 0.0053 0.0211
0.220000 0.0727 0.0053 0.0211
0.225000 0.0730 0.0053 0.0213
0.230000 0.0738 0.0054 0.0218
0.235000 0.0747 0.0056 0.0223
0.240000 0.0754 0.0057 0.0227
0.245000 0.0767 0.0059 0.0236
0.250000 0.0768 0.0059 0.0236
type=plumed
arg="pesmd input.dat"
temperature 0.1
friction 0.1
tstep 0.005
dimension 1
nstep 50
ipos 0.1
periodic false
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
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