AMBER Archive (2008)

Subject: RE: AMBER: mulliken charges in QM/MM calculation

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Sun Sep 14 2008 - 03:44:00 CDT

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 |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

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