AMBER Archive (2008)

Subject: RE: AMBER: MNDO parameters for Mg+2

From: Ross Walker (
Date: Wed Mar 19 2008 - 13:10:18 CDT

Dear Eduardo,

> I am trying to do a simulation in which I make use of
> MNDO to compute the quantum mechanical part of
> a small system.
> I would like to know in what part of the code I can find
> the MNDO definitions.

See $AMBERHOME/src/sander/qm2_parameters.h

Do you have parameters for Magnesium MNDO? If you send me the reference I
can get them into the next AMBER release.

> I tried to use PM3 instead, but MNDO is the one that
> does a better job in my system.
> Any ideas would be appreciated

I find it amazing that MNDO does a good job - be careful that what you are
seeing is not just a fortuitous cancellation of errors.

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
| | PGP Key available on request |

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