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
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Received on Wed Apr 01 2009 - 01:18:46 PDT
