[gmx-users] Not able to continue with Equilibration

Mark Abraham Mark.Abraham at anu.edu.au
Thu Mar 29 14:59:06 CEST 2012

On 29/03/2012 8:22 PM, Hendry wrote:
> Hi,
> I am using Gromacs 4.5.4. After successful minimization by SD, I 
> continued with equilibration step but I got the below errors. I tried 
> many times with different parameters but the problem still persists. I 
> have given errors and md parameters of equilibration step below. I 
> have also provided my minimization output at the end. Could you 
> provide some suggestions what went wrong?.

You are using PR-pressure coupling for equilibration, which is an 
unstable combination. You are coupling ions to their own thermostat, 
which is unstable. Do check out the GROMACS manual for discussion of how 
these algorithms work, and also the website for some practical observations.

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