AMBER Archive (2005)

Subject: RE: AMBER: QMMM question

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Oct 10 2005 - 09:38:50 CDT


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_at_rosswalker.co.uk |
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