From 86404de591165cb3b0570889f76e3c0b65cf172a Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Wed, 16 May 2018 10:26:24 +0200 Subject: [PATCH] ctest 1l2y_micro.inp dt=0.008 --- ctest/1l2y_micro.inp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ctest/1l2y_micro.inp b/ctest/1l2y_micro.inp index c0c545c..e9f27c8 100644 --- 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 & -- 1.7.9.5