Dear Amber Users,
i am trying to minimize the cluster struture of
organic molecules containing 64 molecules, but the energy minimizing
ended with the following error..could anyone inform the reason for this
error..
-------------------------------------------------------
Amber 7 SANDER Scripps/UCSF 2002
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| Wed Jun 1 10:30:04 2005
[-O]verwriting output
File Assignments:
| MDIN: min.in
| MDOUT: sander.out
|INPCRD: prmcrd
| PARM: prmtop
|RESTRT: min.rst
| REFC: refc
| MDVEL: sander.vel
| MDEN: sander.nrg
| MDCRD: sander.pos
|MDINFO: sander.inf
|INPDIP: inpdip
|RSTDIP: rstdip
Here is the input file:
min (no shake, periodic) - just enough to relax for md,
system:PIMB-monomer
&cntrl
imin = 1, igb = 0, maxcyc = 1000000,
ntc = 1, ntf = 1, ntb=0, nsnb = 999,
cut = 4.0, scee = 1.2,
&end
END
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: ISTAR2 MPI
| NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
Ewald PARAMETER RANGE CHECKING:
parameter nfft1: (grid size) has value 432
This is outside the legal range
Lower limit: 6 Upper limit: 256
Check ew_legal.h
with thanks,
Anand.S
ANANDA RAMA KRISHNAN .S
PhD Student
c/o. Prof. Rudolf Friedemann
Department of organic chemistry
Martin Luther university
Kurt-mothes-str.2
D-06120 Halle (saale),Germany
e-mail: ananda.selvaraj.chemie.uni-halle.de
Ph(lab) : (+int) 345 - 5525683
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Received on Wed Jun 01 2005 - 10:53:00 PDT
