AMBER Archive (2009)
Subject: Re: [AMBER] pairwise per-residue decomposition
From: manoj singh (mks.amber_at_gmail.com)
Date: Thu Oct 29 2009 - 12:32:38 CDT
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.
On Thu, Oct 29, 2009 at 6:20 AM, Carlos Simmerling <
> 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_at_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
> > memory issue. I will be very thankful if some one can tell me a fix of
> > problem.
> > Manoj
> > _______________________________________________
> > AMBER mailing list
> > AMBER_at_ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> AMBER mailing list
AMBER mailing list