AMBER Archive (2003)

Subject: Minimisation - peek_ewald_inpcrd: SHOULD NOT BE HERE

From: Omar Wahab (paxomw_at_nottingham.ac.uk)
Date: Mon May 12 2003 - 04:49:52 CDT

I am having trouble with a minimisation, the job keeps core dumping out, while using an input file that has worked on previous structures repeatedly. The structure I am trying to minimise is a tetrahymena Ribozyme with 247 RNA residues and a water box of 10 angstroms with 33705 waters added. The out put file reads:

 peek_ewald_inpcrd: SHOULD NOT BE HERE

the input file I am using is :
Min in-solvent
 &cntrl
   imin = 1, maxcyc = 50000, ncyc = 250, ntb = 1, ntpr = 200,
   scee = 1.2, cut = 15, nsnb = 200,
 &end,

Any help to resolve this problem would be greatly appreciated.

Yours sincerely,
  Omar Wahab