AMBER Archive (2004)

Subject: AMBER: Workshop 2004, Tutorial #6, QMMM MD Simulation

From: Ilyas Yildirim (yildirim_at_pas.rochester.edu)
Date: Mon Dec 13 2004 - 22:34:34 CST

Hi all,

While I was following the Workshop 2004, tut. #6, I encountered a problem
with the QMMM MD simulation part. The minimisation procedure of QMMM
method gives the following error:

...
     .... RESTARTED DUE TO LINMIN FAILURE ...

     ***** REPEATED LINMIN FAILURE *****
...

I even have copied/pasted the files for QMMM min. part given in the
tutorial, and still got the same error. The input files are here (given in the
http://www.rosswalker.co.uk/tutorials/amber_workshop/Tutorial_Six/index.htm
webpage)

divcon.in
-------------------
CARTESIAN PM3 CHARGE=0 &
STANDARD DIRECT
END_COORD
-------------------

min_qmmm.in
-------------------
Initial min of our structure QMMM
 &cntrl
  imin=1, maxcyc=500, ncyc=200,
  cut=20, ntb=0, fcap=1.5,
  ifqt=1, nqt=12, idc=0
 /
 1 2 3 4 5 6 7 8 9 10 11 12
END
END
-------------------

md_qmmm.in
-------------------
300K constant temp QMMMMD
 &cntrl
  imin=0, ntb=0,
  cut=20, fcap=1.5,
  tempi=300.0, temp0=300.0,
  ntt=3, gamma_ln=1.0,
  nstlim=1000, dt=0.001,
  ntpr=1, ntwx=1,
  ifqt=1, nqt=12, idc=0
 /
 1 2 3 4 5 6 7 8 9 10 11 12
END
END
------------------

The NMA.prmtop and NMA.inpcrd files are exactly the same files given in
the above given website. Anyone having any idea why I am getting these
errors? I have installed AMBER 8 to a DELL 5100, P4 laptop, with a SUSE
Linux 9.1 Personal Edition. Thanks in advance...

Ciao, 

-- 
  Ilyas Yildirim
  ---------------------------------------------------------------
  - Department of Chemisty       -                              -
  - University of Rochester      -                              -
  - Hutchison Hall, Office B10   -                              -
  - Rochester, NY 14627-0216     - Ph.:(585) 275 67 66 (Office) -
  - http://www.pas.rochester.edu/~yildirim/                     -
  ---------------------------------------------------------------

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