Re: [AMBER] Restraint on certain atoms during MD

From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Date: Tue, 21 Apr 2020 18:56:46 +0000

Hi Prof Case
That was not the issue, I corrected it , we do not need :

This format worked

ntr = 1, restraintmask = ':1-2,3-286.CA,C,N,287', restraint_WT = 20,


***********************************************************************************************************************************************************
From: David A Case<mailto:david.case.rutgers.edu>
Sent: 21 April 2020 14:55
To: AMBER Mailing List<mailto:amber.ambermd.org>
Subject: Re: [AMBER] Restraint on certain atoms during MD

On Tue, Apr 21, 2020, Debarati DasGupta wrote:
>
>This is my restraintmask = ':1,:2-272.CA,C,N,:273,:274',

Try removing the "," after "N".

...dac


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Received on Tue Apr 21 2020 - 12:00:02 PDT
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