[gmx-users] COM motion removal problem

[Erik Lindahl]

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.

Hi Filip,

Any special reason why you don't remove it every step? I would at least 
try that and seem if that's the problem.

Cheers,

Erik