Have you applied bugfix 35?
http://amber.scripps.edu/bugfixes90.html
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|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf Of
Kijeong Kwac
Sent: Friday, April 13, 2007 17:38
To: amber.scripps.edu
Subject: AMBER: QMMM with printcharges
Hello,
I would like to ask you how to get the Mulliken charge values for the atoms
in the QM region of QMMM run.
When I run QMMM run with sander, I set printcharges=1 to get the Mulliken
charge information as follows:
&cntrl
imin = 0, irest = 1, ntx = 5,
nstlim = 200000, nsnb = 10, dt = 0.0005,
temp0 = 300.0,
ntt = 1, ntb = 1, ntp = 0,
ntf = 2, ntc = 2, cut = 9.0, scee = 1.2,
ntwx = 10, ntpr = 10, iwrap = 1,
ifqnt = 1,
/
&qmmm
qmmask = ':1-3',
qmcut = 9.0,
qmtheory = 2,
peptide_corr = 1,
qmcharge = 0,
printcharges = 1,
qmshake = 0,
In the output file, the charge values was written every 10 steps. but at the
last step (200000th step), no charge information is written. How can I get
the Mulliken charges for the atoms in the QM region for the final step?
Thank you in advance.
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Received on Sun Feb 10 2008 - 06:07:22 PST
