[gmx-users] Three-site model for acetonitrile
christoph.freudenberger at chemie.uni-ulm.de
Tue Feb 25 21:43:24 CET 2003
christoph.freudenberger at chemie.uni-ulm.de wrote:
> Zitat von David <spoel at xray.bmc.uu.se>:
>>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...
Accually I can't really forget it... what if i used the three atoms
and constrain them with a massless interactionless dummy:
something like this:
\ | /
if the dummy has no mass, charge and vdw the nature of the molecule
should no be altered, right?
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
More information about the gromacs.org_gmx-users