RE: AMBER: mulliken charges in QM/MM calculation

From: Ross Walker <ross.rosswalker.co.uk>
Date: Sun, 14 Sep 2008 01:44:00 -0700

Hi Florent,

> I am making QM/MM MD simulations with amber 9. I would like to know if
> it is possible to save, at each MD step, the Mulliken charges of the
> QM area? Any help will be appreciate.

See the printcharges option on page 151 of the amber 9 manual. This will
print the mulliken charges to the output file every ntpr steps. If you want
them on 'every' step then you will need to set ntpr=1. It should then be a
fairly simple matter to grep these out into a file you can plot for example.

Make sure you have applied bugfix.35
(http://ambermd.org/bugfixes/9.0/bugfix.35) (or preferably all the
bugfixes).

Good luck,
Ross


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|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
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Received on Sun Sep 14 2008 - 03:12:19 PDT
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