[gmx-users] Three-site model for acetonitrile
David van der Spoel
spoel at xray.bmc.uu.se
Mon Feb 24 18:34:24 CET 2003
On Mon, 2003-02-24 at 14:24, Christoph Freudenberger wrote:
> 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)
What is your potential energy. It should be roughly -30.5 kJ/mol at 25
C. DHvap is 32.94 kJ/mol according to the handbook.
Dr. David van der Spoel, Dept. of Cell & Mol. Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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