AMBER Archive (2004)

Subject: Re: AMBER: About RESP Calculation

From: FyD (fyd_at_u-picardie.fr)
Date: Fri Mar 19 2004 - 14:10:19 CST

> I am trying to recalculate the Cornell et al.95
> results, but as far as I understood, it is not possible because of the
> orientation problem of the molecule at interest.

Well you might be able to reproduce the charge values published if you use the
same basis set, the same ab initio software, the same thresholds criteria to
minimize the structure and if you are lucky concerning the generation of the
molecular orientation generated by the ab initio software. Moreover, you might
be able to reproduce the charge values for one model (however at which accuracy:
two??, three?? or four digits?? after the decimal point) and not for an other one.

Regards, Francois

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