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ctest 1l2y_micro.inp dt=0.008
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Wed, 16 May 2018 08:26:24 +0000
(10:26 +0200)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Wed, 16 May 2018 08:26:24 +0000
(10:26 +0200)
ctest/1l2y_micro.inp
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diff --git
a/ctest/1l2y_micro.inp
b/ctest/1l2y_micro.inp
index
c0c545c
..
e9f27c8
100644
(file)
--- a/
ctest/1l2y_micro.inp
+++ b/
ctest/1l2y_micro.inp
@@
-1,6
+1,6
@@
1L2Y microcanonical simulation with VTS algorithm in ff_1l2y
SEED=-3059743 PDBREF MD RESCALE_MODE=2
-nstep=100000 ntwe=1000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 &
+nstep=100000 ntwe=1000 ntwx=10000 dt=0.008 damax=20.0 dvmax=20.0 lang=0 &
t_bath=300 reset_vel=0 PRINT_COMPON
WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &