Dear David,
thanks a lot! Eventually it works.
Sincerely,
Nick
Message: 1
Date: Sat, 17 Mar 2018 09:28:30 -0400
From: David A Case <david.case.rutgers.edu>
Subject: Re: [AMBER] restraintmask, error in reading namelist cntrl
To: AMBER Mailing List <amber.ambermd.org>
Message-ID:
<20180317132830.gzz6dephz4jijvis.vpn-client-172-16-8-64.rutgers.edu>
Content-Type: text/plain; charset=us-ascii
On Fri, Mar 16, 2018, Nikolay N. Kuzmich wrote:
>
> restraintmask='.P,OP1,OP2,O5',C5',H5',H5'',C4',H4',O4',C1',
H1',C3',H3',C2',H2',H2'',O3'',HOP3,OP3',
You need double quotes (") at the very beginning and very end of the
restraintmask, e.g. restraintmask=".P,O5',H5'", (shortened version).
....dac
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Received on Mon Mar 19 2018 - 02:30:02 PDT
