[gmx-users] command line with gangle
ABEL Stephane 175950
Stephane.ABEL at cea.fr
Fri Mar 20 18:43:39 CET 2015
Many thanks, Teemu
it works !!!!
Stephane
------------------------------
Message: 3
Date: Fri, 20 Mar 2015 18:05:49 +0200
From: Teemu Murtola <teemu.murtola at gmail.com>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Subject: Re: [gmx-users] command line with gangle
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<CAB5URpZEXrvBNBC0YqPuHXJmuhFs0THX+e=0ThyrOsU8aQF8_w at mail.gmail.com>
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By far the simplest method is to just pass your selections as command line
arguments, without any files:
gmx gangle ... -group1 0 -group2 3
One goal for the selection implementation was that it's not necessary to
play around with complicated redirections to automate things.
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