X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2Fmicrocanonical%2FRESPA%2Fff_gab%2F1L2Y_micro.inp;h=7f02621c472de07f7daf51063fd57b958b669b62;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=73f1df30d936df4258283e0398563ae46ce6507e;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git

diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.inp b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.inp
index 73f1df3..7f02621 100644
--- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.inp
+++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.inp
@@ -1,5 +1,5 @@
 1L2Y microcanonical simulation with A-MTS algorithm in ff_gab
-SEED=-3059743 PDBSTART PDBREF MD RESCALE_MODE=2
+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            &
@@ -8,5 +8,21 @@ 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
+