Dear Angela,
Cl- requires d orbitals which are not supported in AmberTools 1.5. See section 5.1 of the AmberTools 1.5 manual for a list of supported elements for the different semiempirical models. We are working on the d orbital code. This is a non-trivial task since it requires all the integral code to calculate overlap and semiempirical two-electron integrals with d orbitals. We are hoping to make this available in the next release of AmberTools.
All the best,
Andy
On Aug 17, 2011, at 9:44 PM, Anglea A. wrote:
> Dear all
> I posted an email few days ago about pm6 parameters in amber tools 1.5, I haven't got any reply and I couldn't find any related information on amber list archive.
> please, I would be grateful for any kind of help.
> ---------
> I am using amber tools version 1.5 to optimize my systems at amber level and pm6 level.
> For pm6 level, the sqm program complains that there is no parameters for cl- ion.
> Why there is no cl- ion parameters? in spite of, the original paper has all atoms' parameters.
> If so, how can I implement the missing parameters.
> --------
> Cheers
>
>
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--
Dr. Andreas W. Goetz
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
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Received on Thu Aug 18 2011 - 11:00:03 PDT
