Re: AMBER: How to perform MD simulation in NVT ensemble?

From: Gustavo Seabra <>
Date: Fri, 24 Aug 2007 22:21:59 -0400

On 8/23/07, WANG,YING <> wrote:
> Hi, GREAT Thanks!!
> And I have an additional question........... :) Could I give an
> initial velocity of some of the atoms of a protein? Change the
> .inpcrd file? And I want to keep this velocity during the whole
> NVT simulation process, at the same time, I let the other atoms of
> this protein move freely. Is it possible?
> Sorry for so many questions................... Thanks very much!!
> Thanks the amber community!

Give an initial velocity is possible - all you need to do is to change
the restart file by hand. (Look into for details).

As far as keeping the velocity fixed during the simulation, I don't
think it is possible without changing the code, but I hope others will
correct me if I'm wrong.

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Received on Sun Aug 26 2007 - 06:07:48 PDT
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