[gmx-users] Three-site model for acetonitrile

[Christoph Freudenberger]

Anton Feenstra wrote:
> Looks good (the rest too). What does your system temperature do?
> You didn't happen to have simulated annealing turned on (that can be 
> set to cooling)? Do you get buildup of center of mass velocity?
> 
I have comm removed every timestep:
nstcomm             =  1                        ; reset c.o.m. motion

simulated annealing is turned off (douple check that in mdout.mdp)

regards
-- 
Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785