RE: AMBER: QMMM with printcharges

From: Ross Walker <ross.rosswalker.co.uk>
Date: Thu, 7 Feb 2008 14:12:17 -0800

Have you applied bugfix 35?
 
http://amber.scripps.edu/bugfixes90.html
 
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|\oss Walker

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| San Diego Supercomputer Center |
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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
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