[gmx-users] Three-site model for acetonitrile

[David van der Spoel]

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)
> 
> regards
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.


-- 
Groeten, David.
________________________________________________________________________
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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