Re: [AMBER] Maxwell-Boltzmann distribution and ig=-1

From: Carlos Simmerling <carlos.simmerling.gmail.com>
Date: Wed, 1 Apr 2009 02:41:49 +0100

in dynlib.f:

! Assign velocities from a Maxwellian distribution.
subroutine setvel(nr,v,winv,tempi,init,iscale,scalm)

look in mdread.f- ig should be written to the mdout file for ntt=2 or 3.

this assumes amber10, so you'll need to be more specific if this doesn't
solve your problem.


On Tue, Mar 31, 2009 at 9:35 PM, Naser Alijabbari <na3m.virginia.edu> wrote:

> The default value for ig=71277, but is there a way to find what was used as
> a seed when ig=-1?
> Also where is the routine for assigning velocities
> according Maxwell-Boltzmann distribution? fgrep of the sander source code
> only returns poisson_boltzmann routine.
> Naser
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 01 2009 - 01:18:46 PDT
Custom Search