[gmx-users] Re: NPT-REMD

Michael Shirts mrshirts at gmail.com
Mon Aug 26 03:06:43 CEST 2013

Can you clarify - Do you mean that different replicas have different
average pressures?

WITHIN each replica, the +/- 2000 bar changing from step to step is
very common for using an atomic virial like gromacs does.

The AVERAGES of EACH replica should each be the average pressure they
are set as (+/- much less than 2000 -- maybe 10-20 bar).

You could also try md-vv + MTTK + Nose-Hoover.  I have had decent luck
with this combination and tested it for a while.

You should also try running without any exchange.  It could be that
the problem is not replica exchange, but something else.

On Sun, Aug 25, 2013 at 8:36 PM, rahul.seth.gromacs
<rahul.seth.gromacs at gmail.com> wrote:
> Thanks everyone for your suggestions. Pressures for some of my replicas
> fluctuate between -2000 bars to +2000 bars. I do not think that can be
> termed as about right isn't it? The averages I am talking are over 1ns.
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