Dear all:
I am trying to minimise the DNA and ligand system. the following is the
error i got in min.out; no other information, and the input file I used is
mentioned below.. What might be the wrong, where should i take care, while
running the minimization and the job is aborted.. Please give me some tips
and correction to improve this
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: MPI USE_MPI_IN_PLACE
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
peek_ewald_inpcrd: SHOULD NOT BE HERE
minimise waters
&cntrl
imin=1,maxcyc=1000,ncyc=500,
cut=8.0,ntb=1,
ntc=2,ntf=2,
ntpr=100,
ntr=1, restraintmask=':1-779',
restraint_wt=2.0,
/
S.Hari Krishna
Research Fellow
Dept of Chemistry
Indian Institute of Technology Bombay
Mumbai
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Received on Wed Mar 09 2011 - 06:30:08 PST
