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Bug #404

energy increase in nvt and nve simiulations

Added by srinivasa rao over 10 years ago. Updated over 10 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Erik Lindahl
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

Hi

When i am trying to run NVT and NVE simulations, i found that energy is continuously blowing up. I have two temperature coupling groups in my system. This observation is made only when i freeze portion of my system, on the other hand if i repeat the simulations with out freezing options energy is fine.

Herewith i am attaching the tpr and gromacs files that i have used to run the simulation.

Thanks very much
Srinivas.

*************************************
J. Srinivasa Rao
Post-doctoral Research Associate
C/o Prof. Luis R Cruz Cruz
Computational Biophysics Group
Department of Physics
Drexel University
3141 Chestnut St
Philadelphia, PA 19104, USA.
Ph: Off: 215-895-1989
Mob: 704-706-4191
Web:http://jsrao.web.officelive.com/default.aspx

prepare.tar (4.99 MB) prepare.tar tar file contains the tpr, md.mdp and .gro files that i have used for the simulations srinivasa rao, 04/06/2010 02:45 PM

History

#1 Updated by srinivasa rao over 10 years ago

Created an attachment (id=444)
tar file contains the tpr, md.mdp and .gro files that i have used for the simulations

#2 Updated by Berk Hess over 10 years ago

Your setup is internally inconsistent.
You can not accelerate one group, free the rest
and fix the center of mass.
It does not surprise me that the system blows up.

Berk

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