From: Mgr. Lubos Vrbka (lubos.vrbka_at_uochb.cas.cz)
Date: Sat Dec 17 2005 - 06:51:46 CST
hi guys,
i'd like to ask whether it is possible to use extra points (offsite
charges) in NAMD. i'd like to run simulations with new 6-center water
potential (1 offsite charge on HOH bisector, 2 offsite charges in the
location of oxygen electron lone pairs - it can be viewed as a
combination of TIP4P and TIP5P water models), however i haven't been
able to find anything related to extra points in the manual / mailing lists.
i'd be very grateful for any hints / explanations / links to the
documentation regarding this.
with best regards,
lubos
-- ..................................................... Mgr. Lubos Vrbka Center for Biomolecules and Complex Molecular Systems Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic Prague, Czech Republic http://www.molecular.cz/~vrbka .....................................................
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