On Fri, May 14, 2010 at 08:18, FyD <fyd.q4md-forcefieldtools.org> wrote:
> - Moreover, AM1-BCC charges were originally parametrized to reproduce QM
> MEP and the AM1-BCC charge model is used for its weak computational cost &
> its simplicity. HF/6-31G* which is generally used in RESP charge derivation
> costs nothing nowadays with the new computers and RESP charges can now
> easily be derived using either Antechamber or R.E.D..
>
What do you mean by "easily be derived using Antechamber". You mean, only
for those who has gaussian, right?
Alan
--
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
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Received on Fri May 14 2010 - 02:30:06 PDT
