[gmx-users] COM motion removal problem
lindahl at stanford.edu
Tue Oct 15 19:26:46 CEST 2002
Filip Ryjácek wrote:
> Hi all,
> I have got serious problem with my simulation (DNA with counterions
> solvated in box of water). With the following settings GROMACS
> removed C.O.M. motion periodically, but...it looks strange. Every
> 10ps the total temperature falls to 150K, but in 10ps is back again at
> 300K. See enclosed graphs (pdf format).
> I know molecules should diffuse, but the fluctuations in temperature
> seem unnatural.
Any special reason why you don't remove it every step? I would at least
try that and seem if that's the problem.
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