[gmx-users] COM motion removal problem
christoph.freudenberger at chemie.uni-ulm.de
Wed Oct 16 08:55:13 CEST 2002
Erik Lindahl wrote:
> It means that we remove the center-of-mass motion every "nstcomm" steps.
> So, if you set it to 10000 you could get quite a buildup of kinetic
> energy during the first 9999 steps, and then it is reset back.
right, and if it is removed temperature will drop "a few" kelvins.
that's how i would interpret filip's results.
> In most cases I'd recommend to remove it every step, i.e. setting
> nstcomm to 1.
I already guessed so, because if you don't set any comm-parameters
grompp will automaticaly set comm_mode=linear and nstcomm=1.
but why than the "should only be used for vacuum simulations"-remark?
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
More information about the gromacs.org_gmx-users