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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Received on Tue Dec 14 2004 - 04:53:00 PST
