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 Apr 15 2007 - 06:07:46 PDT
