Quoting Age.Skjevik.student.uib.no:
> I have derived charges for 6 different conformations of a lipid
> molecule (POPC) using standard antechamber-generated com files and
> gaussian. Is it possible to use RED III to assign average charge values
> to the atoms of the molecule without executing gaussian once again?
In R.E.D. you upload the Geometry optimization output(s) generated by
Gaussian or GAMESS to compute MEP(s) using Gaussian or GAMESS. Indeed,
the orientation of each minimum is controlled before MEP computation.
Thus, you use a QM program in (i) the Geomtry optimization step and in
(ii) the MEP computation step, and you cannot combine these two steps
into a single one.
regards, Francois
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Oct 17 2007 - 06:07:24 PDT
