Re: [AMBER] pairwise per-residue decomposition

From: manoj singh <mks.amber.gmail.com>
Date: Thu, 29 Oct 2009 13:32:38 -0400

Thanks for the reply!

I can complete the run considering only 3 snapshots of the trajectory,
however I can not complete the run with all 1000 snapshots.

Manoj

On Thu, Oct 29, 2009 at 6:20 AM, Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:

> maybe you could try a test on a smaller system to see if it's really a
> memory limit.
>
> On Thu, Oct 29, 2009 at 12:34 AM, manoj singh <mks.amber.gmail.com> wrote:
>
> > Hi all,
> >
> > I am trying to do pairwise per-residue decomposition of MM-GBSA binding
> > free
> > energy for a protein ligand system. My calculation is crashing (the
> > computer
> > stop responding) on the "=>> Calc delta from raw data", probably due to
> the
> > memory issue. I will be very thankful if some one can tell me a fix of
> this
> > problem.
> >
> > Manoj
> > _______________________________________________
> > 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
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Oct 29 2009 - 11:00:03 PDT
Custom Search