AMBER Archive (2007)

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

From: WANG,YING (wangying_at_ufl.edu)
Date: Wed Aug 29 2007 - 08:50:30 CDT

Hi, Thanks very much!!
Yes, changing the initial velocity is possible.
Yes, I would like to change the code to fit my purpose. Now I
connect to the computing center of our univerisity to run amber.
Is it possible to add a subroutine or change the original code of
amber?
Thanks very much to reply my question!!

Ying

>
> Give an initial velocity is possible - all you need to do is to
> change
> the restart file by hand. (Look into
> http://amber.scripps.edu/formats.html#restart 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.
>
> Gustavo.
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