RE: AMBER: MNDO parameters for Mg+2

From: Ross Walker <ross.rosswalker.co.uk>
Date: Wed, 19 Mar 2008 11:10:18 -0700

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
Ross

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|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
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Received on Fri Apr 18 2008 - 21:12:21 PDT
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