[gmx-users] Jump in temperature each time a new simulation is started.

Justin Lemkul jalemkul at vt.edu
Wed Dec 31 21:07:46 CET 2014

On 12/31/14 3:05 PM, Dan Sponseller wrote:
> Hello.
> Every time I start a new simulation from a conformation that has been well equilibrated, there is a jump in the temperature. For example, starting from a .gro file with velocities that was a well equilibrated system at 400K has initial temperature about 440K.
> I am not generating new velocities for the new simulation. This happens all the time. It is always about a 10% increase in the temperature.
> Has anyone else experienced this? Does anyone know what might be happening?

Please post your full .mdp file; there are options relevant to proper 
continuation.  Also, velocities in .gro files are limited in precision.  It is 
much more reliable to restart using a checkpoint file (grompp -t *.cpt).



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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