[gmx-users] simulation explode while switching from NVT to NPT

[Justin Lemkul]

On 9/6/13 12:48 PM, Golshan Hejazi wrote:
> Dear Rafael,
>
> Thanks for your reply.
> Yes, I did follow the link. This means that the system is not equilibrated well. I tried to perform some more minimization but it seems that steepest decent have already minimized it well.
> Therefore I decided to perform MD at lower T. I tried 5ns of NVT simulation at 20K and another 5ns at 50K. But still as soon as I turn on the barostate ... the simulation crashes.
>
> Do you have any other suggestion?

There are numerous things that could be going wrong, but without a full .mdp 
file it's hard to guess.  Further, have you done any validation of your topology 
prior to this run?

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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