Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / examples / unres / MD / microcanonical / RESPA / ff_gab / 1L2Y_micro.inp

diff --git a/examples/unres/MD/microcanonical/RESPA/ff_gab/1L2Y_micro.inp b/examples/unres/MD/microcanonical/RESPA/ff_gab/1L2Y_micro.inp
new file mode 100644 (file)
index 0000000..bfdda5c
--- /dev/null
+++ b/examples/unres/MD/microcanonical/RESPA/ff_gab/1L2Y_micro.inp
@@ -0,0 +1,28 @@
+1L2Y microcanonical simulation with A-MTS algorithm in ff_gab
+SEED=-3059743 REFSTR PDBREF MD RESCALE_MODE=2
+nstep=1000000  ntwe=10000 ntwx=10000  dt=0.01 damax=20.0 dvmax=20.0 lang=0     &
+t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=1024
+WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
+WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
+WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
+WVDWPP=0.11371 WHPB=1.00000                                                    &
+CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0
+../../../../1L2Y.pdb
+22
+ D   ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+ SER D
+ 0
+ 0
+  104.9286   87.6954   81.9040   82.4664   84.4658   83.9446   85.3958   91.4490
+   94.6016  101.8618  119.3634   94.3628   96.2641  138.1186   96.2995  129.7022
+  109.4446  106.3486  106.0416  108.7182
+ -100.4302   72.4264   66.0265   51.4337   53.5083   60.5686   44.1766   67.6037
+  -72.8136  -61.9155  -75.8939   67.3579  129.7011  -95.5708   63.9717  -74.5043
+ -122.3059 -134.6048   92.1133
+  102.3561  120.0919  152.3636  134.9756  122.3426  152.1780  159.0518  100.5580
+  139.9612    0.0000    0.0000  117.4525  137.0250  146.2899    0.0000   93.9014
+  101.0251  113.0432   93.7775  153.8351
+  -82.3166  -56.6854   85.0901  -88.6662 -140.9453   38.0240  179.4707  -73.0903
+ -144.7967    0.0000    0.0000 -133.1635 -106.6593 -130.3055    0.0000 -102.7467
+ -111.6412 -122.0445 -102.3738 -143.3033
+