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
Received on Mon May 12 2003 - 11:53:00 PDT
