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
/\
\/
|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk | PGP Key available on request |
Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Apr 18 2008 - 21:12:21 PDT
