Merge branch 'v2.10'

plumed · Oct 18, 2024 · 7cc232d · 7cc232d · PlumedBot · Oct 18, 2024
2 parents c3f28f8 + 5e8c9d6
commit 7cc232d
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diff --git a/regtest/basic/rt-coverage-bias-type-2/Makefile b/regtest/basic/rt-coverage-bias-type-2/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt-coverage-bias-type-2/adenosine.pdb b/regtest/basic/rt-coverage-bias-type-2/adenosine.pdb
@@ -0,0 +1,38 @@
+TITLE Protein in water
+REMARK THIS IS A SIMULATION BOX
+CRYST1 29.788 29.788 29.788 70.53 109.47 70.53 P 1 1
+MODEL 1
+ATOM 1 O5' A 1 29.350 26.420 9.100 1.00 0.00 
+ATOM 2 H5T A 1 29.230 27.270 8.660 1.00 0.00 
+ATOM 3 C5' A 1 30.060 26.570 10.350 1.00 0.00 
+ATOM 4 1H5' A 1 30.970 27.120 10.120 1.00 0.00 
+ATOM 5 2H5' A 1 30.390 25.620 10.780 1.00 0.00 
+ATOM 6 C4' A 1 29.220 27.360 11.340 1.00 0.00 
+ATOM 7 H4' A 1 29.860 27.720 12.140 1.00 0.00 
+ATOM 8 O4' A 1 28.780 28.590 10.690 1.00 0.00 
+ATOM 9 C1' A 1 27.340 28.670 10.650 1.00 0.00 
+ATOM 10 H1' A 1 26.950 29.160 11.540 1.00 0.00 
+ATOM 11 N9 A 1 26.790 29.220 9.370 1.00 0.00 
+ATOM 12 C8 A 1 25.550 29.810 9.110 1.00 0.00 
+ATOM 13 H8 A 1 24.830 29.860 9.920 1.00 0.00 
+ATOM 14 N7 A 1 25.230 30.180 7.890 1.00 0.00 
+ATOM 15 C5 A 1 26.420 29.860 7.250 1.00 0.00 
+ATOM 16 C6 A 1 26.900 30.020 5.950 1.00 0.00 
+ATOM 17 N6 A 1 26.180 30.390 4.930 1.00 0.00 
+ATOM 18 H61 A 1 25.230 30.680 5.070 1.00 0.00 
+ATOM 19 H62 A 1 16.590 2.340 3.980 1.00 0.00 
+ATOM 20 N1 A 1 28.070 29.570 5.520 1.00 0.00 
+ATOM 21 C2 A 1 28.870 29.070 6.460 1.00 0.00 
+ATOM 22 H2 A 1 29.840 28.770 6.120 1.00 0.00 
+ATOM 23 N3 A 1 28.620 28.890 7.780 1.00 0.00 
+ATOM 24 C4 A 1 27.350 29.300 8.090 1.00 0.00 
+ATOM 25 C3' A 1 28.010 26.690 11.870 1.00 0.00 
+ATOM 26 H3' A 1 28.030 25.610 11.800 1.00 0.00 
+ATOM 27 C2' A 1 26.990 27.200 10.850 1.00 0.00 
+ATOM 28 1H2' A 1 27.030 26.670 9.900 1.00 0.00 
+ATOM 29 O2' A 1 25.620 27.090 11.220 1.00 0.00 
+ATOM 30 2HO' A 1 25.520 26.140 11.090 1.00 0.00 
+ATOM 31 O3' A 1 27.570 27.090 13.220 1.00 0.00 
+ATOM 32 H3T A 1 26.670 26.760 13.330 1.00 0.00 
+TER
+ENDMDL
diff --git a/regtest/basic/rt-coverage-bias-type-2/colvar.reference b/regtest/basic/rt-coverage-bias-type-2/colvar.reference
@@ -0,0 +1,12 @@
+#! FIELDS time j1 j2 j3 j4 j5 j6 j7
+ 0.000000 10.593 3.991 1.119 4.535 0.476 3.268 2.494
+ 10.000000 0.434 5.243 8.251 2.614 2.164 1.405 3.061
+ 20.000000 8.774 5.880 0.553 2.526 0.801 5.792 3.228
+ 30.000000 11.030 4.529 0.807 1.946 2.278 5.656 3.855
+ 40.000000 11.410 5.596 1.285 6.498 0.862 5.708 3.940
+ 50.000000 10.885 7.565 7.428 1.896 2.446 0.199 0.485
+ 60.000000 9.956 6.508 3.313 2.071 1.028 5.800 3.992
+ 70.000000 10.814 6.746 1.547 2.865 0.867 5.453 3.726
+ 80.000000 9.102 4.967 2.886 1.887 1.284 5.363 4.000
+ 90.000000 3.488 7.467 8.803 2.460 1.177 5.220 3.966
+ 100.000000 3.532 4.893 11.478 2.051 2.229 5.371 3.879
diff --git a/regtest/basic/rt-coverage-bias-type-2/config b/regtest/basic/rt-coverage-bias-type-2/config
@@ -0,0 +1,2 @@
+type=driver
+arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.2f"