[gmx-users] Re: NPT-REMD

[rahul seth]

Sorry. Yes. I meant different replicas have different average pressures.
Thanks for the suggestions.


On Sun, Aug 25, 2013 at 9:06 PM, Michael Shirts <mrshirts at gmail.com> wrote:

> 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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