Dear Xiaoqin,
In your mdQMMM.in file you have the QM atoms defined as:
dt = 0.0005,
temp0 = 300.0, tempi = 300.0,
ig = 71277,
ntt = 3, gamma_ln = 1.0,
tautp = 1.0,
ntc = 2, tol = 0.00005,
ifqt = 1,
nqt = 6,
idc = 0,
/
1/6
^^^^^
!
!
Is this valid? Why not "1 2 3 4 5 6" as in the miniQMMM.in file? This may be
the cause of your problem. If this doesn't fix it then I'm not sure what is
going wrong. Note sander.QMMM is based on a much older version of sander and
so may not support all of the options available in regular sander.
All the best
Ross
/\
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|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel: +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
|
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Received on Mon Oct 10 2005 - 15:53:01 PDT
