[gmx-users] Three-site model for acetonitrile

Christoph Freudenberger christoph.freudenberger at chemie.uni-ulm.de
Mon Feb 24 14:24:24 CET 2003

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)

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

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