Merge pull request #649 from bpampel/ves-md-linearexpansion-pbc

Fix to ves_md_linearexpansion with periodic potential
plumed · Nov 20, 2020 · e6749a0 · e6749a0 · PlumedBot · Nov 20, 2020
2 parents 5becda9 + 62ca1c8
commit e6749a0
Show file tree

Hide file tree

Showing 10 changed files with 783 additions and 2 deletions.
diff --git a/regtest/ves/rt-md_le-1d-fourier-shifted/Makefile b/regtest/ves/rt-md_le-1d-fourier-shifted/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/ves/rt-md_le-1d-fourier-shifted/colvar.data.reference b/regtest/ves/rt-md_le-1d-fourier-shifted/colvar.data.reference
@@ -0,0 +1,102 @@
+#! FIELDS time p.x ene
+ 0.000000   6.2000   7.2088
+ 0.005000   6.2023   7.1585
+ 0.010000   6.2018   7.1681
+ 0.015000   6.1989   7.2324
+ 0.020000   6.1971   7.2731
+ 0.025000   6.1974   7.2660
+ 0.030000   6.1971   7.2740
+ 0.035000   6.1980   7.2536
+ 0.040000   6.1969   7.2777
+ 0.045000   6.1963   7.2901
+ 0.050000   6.1956   7.3068
+ 0.055000   6.1959   7.3007
+ 0.060000   6.1961   7.2962
+ 0.065000   6.1985   7.2413
+ 0.070000   6.2039   7.1224
+ 0.075000   6.2102   6.9836
+ 0.080000   6.2171   6.8344
+ 0.085000   6.2232   6.7024
+ 0.090000   6.2309   6.5380
+ 0.095000   6.2374   6.4026
+ 0.100000   6.2465   6.2126
+ 0.105000   6.2543   6.0516
+ 0.110000   6.2650   5.8347
+ 0.115000   6.2750   5.6365
+ 0.120000   0.0049   5.3809
+ 0.125000   0.0171   5.1490
+ 0.130000   0.0306   4.8984
+ 0.135000   0.0441   4.6532
+ 0.140000   0.0597   4.3784
+ 0.145000   0.0753   4.1129
+ 0.150000   0.0930   3.8235
+ 0.155000   0.1114   3.5340
+ 0.160000   0.1333   3.2067
+ 0.165000   0.1546   2.9062
+ 0.170000   0.1763   2.6177
+ 0.175000   0.1977   2.3510
+ 0.180000   0.2216   2.0741
+ 0.185000   0.2436   1.8377
+ 0.190000   0.2638   1.6367
+ 0.195000   0.2814   1.4747
+ 0.200000   0.2977   1.3341
+ 0.205000   0.3144   1.2001
+ 0.210000   0.3293   1.0891
+ 0.215000   0.3424   0.9983
+ 0.220000   0.3573   0.9026
+ 0.225000   0.3721   0.8148
+ 0.230000   0.3878   0.7295
+ 0.235000   0.4030   0.6548
+ 0.240000   0.4175   0.5907
+ 0.245000   0.4301   0.5406
+ 0.250000   0.4431   0.4940
+ 0.255000   0.4563   0.4518
+ 0.260000   0.4689   0.4167
+ 0.265000   0.4820   0.3850
+ 0.270000   0.4950   0.3582
+ 0.275000   0.5069   0.3378
+ 0.280000   0.5179   0.3224
+ 0.285000   0.5274   0.3117
+ 0.290000   0.5391   0.3016
+ 0.295000   0.5499   0.2953
+ 0.300000   0.5610   0.2918
+ 0.305000   0.5731   0.2911
+ 0.310000   0.5824   0.2929
+ 0.315000   0.5951   0.2984
+ 0.320000   0.6057   0.3055
+ 0.325000   0.6125   0.3112
+ 0.330000   0.6190   0.3176
+ 0.335000   0.6232   0.3222
+ 0.340000   0.6280   0.3278
+ 0.345000   0.6310   0.3314
+ 0.350000   0.6345   0.3360
+ 0.355000   0.6397   0.3430
+ 0.360000   0.6443   0.3498
+ 0.365000   0.6506   0.3595
+ 0.370000   0.6583   0.3722
+ 0.375000   0.6617   0.3782
+ 0.380000   0.6644   0.3831
+ 0.385000   0.6677   0.3892
+ 0.390000   0.6693   0.3922
+ 0.395000   0.6709   0.3952
+ 0.400000   0.6718   0.3969
+ 0.405000   0.6727   0.3988
+ 0.410000   0.6712   0.3958
+ 0.415000   0.6694   0.3925
+ 0.420000   0.6678   0.3893
+ 0.425000   0.6674   0.3886
+ 0.430000   0.6650   0.3841
+ 0.435000   0.6625   0.3797
+ 0.440000   0.6585   0.3727
+ 0.445000   0.6544   0.3657
+ 0.450000   0.6499   0.3584
+ 0.455000   0.6439   0.3491
+ 0.460000   0.6372   0.3396
+ 0.465000   0.6309   0.3313
+ 0.470000   0.6244   0.3235
+ 0.475000   0.6191   0.3177
+ 0.480000   0.6146   0.3133
+ 0.485000   0.6104   0.3094
+ 0.490000   0.6058   0.3056
+ 0.495000   0.6028   0.3033
+ 0.500000   0.5990   0.3007
diff --git a/regtest/ves/rt-md_le-1d-fourier-shifted/config b/regtest/ves/rt-md_le-1d-fourier-shifted/config
@@ -0,0 +1,4 @@
+plumed_modules=ves
+type=plumed
+arg="ves_md_linearexpansion input"
+