Skip to content
Snippets Groups Projects
Commit 1c0e5b1f authored by Giovanni Bussi's avatar Giovanni Bussi
Browse files

Regtests #320

parent c7f03b4c
No related branches found
No related tags found
No related merge requests found
Hide whitespace changes
Inline Side-by-side
regtest/basic/rt66b/COLVAR.reference
+ 4
− 2
View file @ 1c0e5b1f
#! FIELDS time t2 t3 t4 t4d t5 t6 t7 t8 t9 t10 t12 t13 #! FIELDS time t2 t3 t4 t4d t5 t6 t7 t8 t9 t10 t12 t13 t14
#! SET min_t2 -pi #! SET min_t2 -pi
#! SET max_t2 pi #! SET max_t2 pi
#! SET min_t3 -pi #! SET min_t3 -pi
...@@ -23,4 +23,6 @@ ...@@ -23,4 +23,6 @@
#! SET max_t12 pi #! SET max_t12 pi
#! SET min_t13 -pi #! SET min_t13 -pi
#! SET max_t13 pi #! SET max_t13 pi
0.000000 -1.140 3.000 1.144 1.436 -2.773 -2.785 -1.264 0.044 -0.426 0.621 0.361 -0.867 #! SET min_t14 -pi
#! SET max_t14 pi
0.000000 -1.140 3.000 1.144 1.436 -2.773 -2.785 -1.264 0.044 -0.426 0.621 0.361 -0.867 -2.888
regtest/basic/rt66b/plumed.dat
+ 9
− 6
View file @ 1c0e5b1f
...@@ -7,15 +7,18 @@ t4d: TORSION ATOMS=@delta-B3 ...@@ -7,15 +7,18 @@ t4d: TORSION ATOMS=@delta-B3
t5: TORSION ATOMS=@chi-B3 t5: TORSION ATOMS=@chi-B3
t6: TORSION ATOMS=@epsilon-B3 t6: TORSION ATOMS=@epsilon-B3
t7: TORSION ATOMS=@zeta-B3 t7: TORSION ATOMS=@zeta-B3
t8: TORSION ATOMS=@v0-B3 # test chain_residue syntax
t9: TORSION ATOMS=@v1-B3 t8: TORSION ATOMS=@v0-B_3
t10: TORSION ATOMS=@v2-B3 t9: TORSION ATOMS=@v1-B_3
t11: TORSION ATOMS=@v3-B3 t10: TORSION ATOMS=@v2-B_3
t12: TORSION ATOMS=@v4-B3 t11: TORSION ATOMS=@v3-B_3
t12: TORSION ATOMS=@v4-B_3
t13: TORSION ATOMS=@phi-2 t13: TORSION ATOMS=@phi-2
# test chain_residue syntax where chain is a number
t14: TORSION ATOMS=@chi-5_8
c: CENTER ATOMS=@back-B4 c: CENTER ATOMS=@back-B4
d: CENTER ATOMS=@base-B4 d: CENTER ATOMS=@base-B4
PRINT ARG=t2,t3,t4,t4d,t5,t6,t7,t8,t9,t10,t12,t13 FILE=COLVAR FMT=%6.3f PRINT ARG=t2,t3,t4,t4d,t5,t6,t7,t8,t9,t10,t12,t13,t14 FILE=COLVAR FMT=%6.3f
regtest/basic/rt66b/protrna.pdb
+ 31
− 31
View file @ 1c0e5b1f
...@@ -197,34 +197,34 @@ ATOM 672 1H2' U B 7 42.840 56.420 56.480 1.00 1.00 ...@@ -197,34 +197,34 @@ ATOM 672 1H2' U B 7 42.840 56.420 56.480 1.00 1.00
ATOM 673 O2' U B 7 41.440 56.210 55.170 1.00 1.00 ATOM 673 O2' U B 7 41.440 56.210 55.170 1.00 1.00
ATOM 674 2HO' U B 7 41.000 55.500 55.730 1.00 1.00 ATOM 674 2HO' U B 7 41.000 55.500 55.730 1.00 1.00
ATOM 675 O3' U B 7 40.080 57.230 57.240 1.00 1.00 ATOM 675 O3' U B 7 40.080 57.230 57.240 1.00 1.00
ATOM 676 P U B 8 39.630 56.880 58.750 1.00 1.00 ATOM 676 P U 5 8 39.630 56.880 58.750 1.00 1.00
ATOM 677 O1P U B 8 38.550 55.870 58.650 1.00 1.00 ATOM 677 O1P U 5 8 38.550 55.870 58.650 1.00 1.00
ATOM 678 O2P U B 8 39.340 58.170 59.430 1.00 1.00 ATOM 678 O2P U 5 8 39.340 58.170 59.430 1.00 1.00
ATOM 679 O5' U B 8 40.940 56.220 59.360 1.00 1.00 ATOM 679 O5' U 5 8 40.940 56.220 59.360 1.00 1.00
ATOM 680 C5' U B 8 41.290 56.430 60.720 1.00 1.00 ATOM 680 C5' U 5 8 41.290 56.430 60.720 1.00 1.00
ATOM 681 1H5' U B 8 40.510 56.170 61.290 1.00 1.00 ATOM 681 1H5' U 5 8 40.510 56.170 61.290 1.00 1.00
ATOM 682 2H5' U B 8 41.480 57.410 60.840 1.00 1.00 ATOM 682 2H5' U 5 8 41.480 57.410 60.840 1.00 1.00
ATOM 683 C4' U B 8 42.510 55.620 61.100 1.00 1.00 ATOM 683 C4' U 5 8 42.510 55.620 61.100 1.00 1.00
ATOM 684 H4' U B 8 42.720 55.920 62.030 1.00 1.00 ATOM 684 H4' U 5 8 42.720 55.920 62.030 1.00 1.00
ATOM 685 O4' U B 8 42.190 54.210 61.010 1.00 1.00 ATOM 685 O4' U 5 8 42.190 54.210 61.010 1.00 1.00
ATOM 686 C1' U B 8 43.290 53.490 60.480 1.00 1.00 ATOM 686 C1' U 5 8 43.290 53.490 60.480 1.00 1.00
ATOM 687 H1' U B 8 43.500 52.730 61.100 1.00 1.00 ATOM 687 H1' U 5 8 43.500 52.730 61.100 1.00 1.00
ATOM 688 N1 U B 8 42.890 52.930 59.160 1.00 1.00 ATOM 688 N1 U 5 8 42.890 52.930 59.160 1.00 1.00
ATOM 689 C6 U B 8 41.760 53.370 58.500 1.00 1.00 ATOM 689 C6 U 5 8 41.760 53.370 58.500 1.00 1.00
ATOM 690 H6 U B 8 41.200 54.080 58.930 1.00 1.00 ATOM 690 H6 U 5 8 41.200 54.080 58.930 1.00 1.00
ATOM 691 C5 U B 8 41.380 52.880 57.310 1.00 1.00 ATOM 691 C5 U 5 8 41.380 52.880 57.310 1.00 1.00
ATOM 692 H5 U B 8 40.550 53.220 56.870 1.00 1.00 ATOM 692 H5 U 5 8 40.550 53.220 56.870 1.00 1.00
ATOM 693 C4 U B 8 42.160 51.850 56.670 1.00 1.00 ATOM 693 C4 U 5 8 42.160 51.850 56.670 1.00 1.00
ATOM 694 O4 U B 8 41.920 51.320 55.570 1.00 1.00 ATOM 694 O4 U 5 8 41.920 51.320 55.570 1.00 1.00
ATOM 695 N3 U B 8 43.280 51.450 57.380 1.00 1.00 ATOM 695 N3 U 5 8 43.280 51.450 57.380 1.00 1.00
ATOM 696 H3 U B 8 43.840 50.730 56.970 1.00 1.00 ATOM 696 H3 U 5 8 43.840 50.730 56.970 1.00 1.00
ATOM 697 C2 U B 8 43.700 51.940 58.610 1.00 1.00 ATOM 697 C2 U 5 8 43.700 51.940 58.610 1.00 1.00
ATOM 698 O2 U B 8 44.720 51.520 59.160 1.00 1.00 ATOM 698 O2 U 5 8 44.720 51.520 59.160 1.00 1.00
ATOM 699 C3' U B 8 43.730 55.790 60.190 1.00 1.00 ATOM 699 C3' U 5 8 43.730 55.790 60.190 1.00 1.00
ATOM 700 H3' U B 8 43.520 56.030 59.240 1.00 1.00 ATOM 700 H3' U 5 8 43.520 56.030 59.240 1.00 1.00
ATOM 701 C2' U B 8 44.460 54.470 60.360 1.00 1.00 ATOM 701 C2' U 5 8 44.460 54.470 60.360 1.00 1.00
ATOM 702 1H2' U B 8 45.160 54.270 59.670 1.00 1.00 ATOM 702 1H2' U 5 8 45.160 54.270 59.670 1.00 1.00
ATOM 703 O2' U B 8 45.180 54.450 61.590 1.00 1.00 ATOM 703 O2' U 5 8 45.180 54.450 61.590 1.00 1.00
ATOM 704 2HO' U B 8 45.950 55.080 61.530 1.00 1.00 ATOM 704 2HO' U 5 8 45.950 55.080 61.530 1.00 1.00
ATOM 705 O3' U B 8 44.520 56.930 60.510 1.00 1.00 ATOM 705 O3' U 5 8 44.520 56.930 60.510 1.00 1.00
ATOM 706 H3T U B 8 45.290 56.980 59.890 1.00 1.00 ATOM 706 H3T U 5 8 45.290 56.980 59.890 1.00 1.00
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment