[gmx-users] Three-site model for acetonitrile

David spoel at xray.bmc.uu.se
Tue Feb 25 19:12:15 CET 2003

On Tue, 2003-02-25 at 20:02, christoph.freudenberger at chemie.uni-ulm.de
> Zitat von David <spoel at xray.bmc.uu.se>:
> > How far off is the density? Of course it's not your force field... What
> > do they say in the reference where you got the parameters from. If the
> > density is too low (and you haven't already done it) you can turn on
> > dispcorr is enerpres (you should anyway)
> beg your pardon... sorry never heard of that and i don't have
> the manual with me right now :-( is that a grompp option?
mdp file, it turns on energy and pressure correction due to the cut-off
of the dispersion (Lennard Jones) interaction
dispcorr = enerpres
> > Probably not... The constraints (and bonds) can only exert forces along
> > the bonds, and hence it is rather ineffecient/impossible to move the
> > central carbon back on the bond once it moves off there...
> Ok, I'll forget about that... 
> regards
> christoph
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Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular 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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