Quoting lily ferreira <lily_1_mart.yahoo.fr>:
> Fitting is not averaging! But at the end of the RESP
> calculations do we have to average the 10 charges?
Please, read the R.E.D.-II manual & tutorial, and you will get it...
In short, you can use one conf. to generate the charges for your molecule (1 set
of charge values) in a _single_ RESP run
or
N conf. to generate the charges for your molecule [1 (but different) set of
charge values] again in a _single_ RESP run.
The single set of charges has to "represent" the different conformations (and
orientations) of your structure...
> Because when we use LEaP,
> we have only to work with one set of charges for the enantiomers! So, how
> to procede after the calculation of the RESP charges of our 10
> conformations?
The set of charge values generated is generally independent of the mol.
orientation, mol. conformation and chirality (enantio. and even diastero.
althought more strange for me). LEaP recognizes a 'structure' based on
atom/residue names found in the OFF library and then just use the charges/FF
atom types corresponding to the atom names defined in this OFF file.
regards, Francois
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Received on Fri Jan 27 2006 - 06:10:04 PST
