[gmx-users] Three-site model for acetonitrile

[David van der Spoel]

On Mon, 2003-02-24 at 13:19, Anton Feenstra wrote:
> Christoph Freudenberger wrote:
> > 
> > oopss, forgot the cut-offs:
> > 
> > rlist        = 1.2
> > rcoulomb     = 1.2
> > rvdw         = 1.2
> 
> 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?
> 
How about energy?  Any idea if the potential energy is OK for your
system? How do you keep it linear? You probably want to define a
topology with a dummy for this..
> -- 
> Groetjes,
> 
> Anton
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> |  _   _  ___,| K. Anton Feenstra                                     |
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-- 
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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