Amber11 manual shows that nscm Flag is for the removal of translational and rotational center-of-mass (COM) motionat regular intervals (default is 1000). So my question is
1. Is nscm=1 equivalent to the default 1000regular intervals?
2. How do change the value of the intervals so that translational and rotational motions are removed at every step?
Thanks,
-DX
________________________________
From: Daniel Roe <daniel.r.roe.gmail.com>
To: Danny Xu <quantum_mania.yahoo.com>; AMBER Mailing List <amber.ambermd.org>
Sent: Friday, February 17, 2012 10:03 AM
Subject: Re: [AMBER] restraints in igb simulation
Hi,
On Fri, Feb 17, 2012 at 1:21 AM, Danny Xu <quantum_mania.yahoo.com> wrote:
> 1. restrain the protein to remove its rotation/translation, in another word, fix its center of mass
For this you could try setting the 'nscm' flag to 1.
-Dan
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Received on Fri Feb 17 2012 - 16:00:02 PST
