Re: [AMBER] Understanding restraint files generated from CHARMM-GUI

From: David A Case <>
Date: Mon, 2 Nov 2020 16:19:20 -0500

On Mon, Nov 02, 2020, Souvik Dey wrote:
>Protein posres
>RES 1 99
>I understand that some kind of restraints are being applied to residues 1
>to 99 which are my protein residues with a force constant of 10 (kcal/mol
>?). I tried to look in the amber reference manual to understand what kind
>of restraints were these but could not find any information about them.
>Could somebody be kind enough to explain this to me?

The lines above are read when ntr=1, and imply harmonic restraints to
the initial positions. See the discussion of "ntr" in the Reference


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Received on Mon Nov 02 2020 - 13:30:01 PST
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