Merge branch 'devel' into feature-ga

[unres.git] / examples / unres / MD / ff_1l2y_1le1 / MREMD / 1L2Y_MREMD.inp

diff --git a/examples/unres/MD/ff_1l2y_1le1/MREMD/1L2Y_MREMD.inp b/examples/unres/MD/ff_1l2y_1le1/MREMD/1L2Y_MREMD.inp
index 7b2362e..e027b17 100644 (file)
--- a/examples/unres/MD/ff_1l2y_1le1/MREMD/1L2Y_MREMD.inp
+++ b/examples/unres/MD/ff_1l2y_1le1/MREMD/1L2Y_MREMD.inp
@@ -1,8 +1,8 @@
 1L2Y
 SEED=-3059743 PDBREF RE EXTCONF
-nstep=2000000 ntwe=20000 ntwx=20000 dt=0.10 damax=10000.0 lang=0 tbf           &
-tau_bath=1.0 t_bath=300
-nrep=16 nstex=20000 tlist mlist traj1file rest1file sync nsyn=20000
+nstep=200000  ntwe=20000 ntwx=20000 dt=0.10 damax=10000.0 lang=0 tbf           &
+tau_bath=1.0 t_bath=300 RESPA
+nrep=16 nstex=20000 tlist mlist traj1file rest1file sync nsyn=20000 
     2    2    2    2    2    2    2    2    2    2    2    2    2    2    2    2  
   250  260  270  280  290  300  310  320  330  340  350  360  370  380  390  400
 WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &