[gmx-users] Three-site model for acetonitrile

[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?

> 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