AMBER Archive (2005)

Subject: AMBER: problem in minimization

From: Ananda Rama Krishnan Selvaraj (ananda.selvaraj_at_chemie.uni-halle.de)
Date: Wed Jun 01 2005 - 03:48:46 CDT


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
          -------------------------------------------------------

| 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_at_chemie.uni-halle.de
Ph(lab) : (+int) 345 - 5525683
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