[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
Message-ID:
        <CAB5URpZEXrvBNBC0YqPuHXJmuhFs0THX+e=0ThyrOsU8aQF8_w at mail.gmail.com>
Content-Type: text/plain; charset=UTF-8

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.



More information about the gromacs.org_gmx-users mailing list