[gmx-users] REMD, demux after 100 ns per replica
chris.neale at alum.utoronto.ca
Fri May 2 20:29:01 CEST 2014
I can't access your script now that posts have been removed from nabble.
I have tried changing demux.pl line 70
$tstep = $log_line;
$tstep = 0.002 * $log_line;
where 0.002 is my timestep. Did you do this or something similar?
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of aperez <a.pervilla at gmail.com>
Sent: 22 April 2014 12:46
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] REMD, demux after 100 ns per replica
I did an extra modification to the *.pl with the aim of being more general
with the time step.
I have just added a line that asks the time step.
Note: I don't know perl, so I apologize for the rustic way how I modified
PhD student in Physics and Chemistry of Biological Systems
View this message in context: http://gromacs.5086.x6.nabble.com/REMD-demux-after-100-ns-per-replica-tp5015885p5016005.html
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