Re: [AMBER-Developers] sqm success/failure on ANP

From: Ross Walker <>
Date: Thu, 20 Jan 2011 16:49:26 -0800

> Bottom line: we need to work on this, and not just complain about a naive
> request. And we need to thank Eric for bringing this to our attention.

Agreed it would be useful to add a more robust SCF routine to SQM for such
systems but I would still be 'very' wary of anything involving semiempirical
charge derivation involving phosphates. What about some kind of 'failover'
approach that would switch to HF/6-31G* if the semiempirical calculation
failed? Or did not lie within some kind of success criteria?

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
| | |
| Tel: +1 858 822 0854 | EMail:- |

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Received on Thu Jan 20 2011 - 17:00:02 PST
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