[gmx-users] Pressure problem in EM simulation

[Mishelle Oña]

Thanks for your answer Justin.

Another question for the same simulation. I got this values of potential energy:

Average> -127776

Err.Est.>4900

RMSD>12891.3

Tot-Drift> -32877.9

I think the RMSD is way too high. What do you think?

________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Justin Lemkul <jalemkul at vt.edu>
Sent: Saturday, March 18, 2017 8:06 PM
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] Pressure problem in EM simulation



On 3/18/17 9:00 PM, Mishelle Oña wrote:
> Hello!
>
> I have a question about pressure in EM simulation. I am using Steepest descent method in a water polymer system. My pressure gets this value:
>
> Energy                      Average   Err.Est.       RMSD  Tot-Drift
> -------------------------------------------------------------------------------
> Pressure                   -2843.38         65    162.655   -446.059  (bar)
>
> The pressure value is very weird. Is this normal? or I am doing something wrong?
>

There's no barostat or velocities during EM so the value you see has no real
significance.

-Justin

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