On Mon, 17 Apr 2006 00:07:29 -0700
"Gaurav Chopra" <[EMAIL PROTECTED]> wrote:
Hi
I am getting the following error with mdrun. I have done
a few things but
the system complains of 1-4 interactions and gives LINCS
warning if the
constraints are not turned off in the mdp file. I also
changed the fudgeQQ =
1.0 (instead of 0.5) in ffoplsaa.itp and then did mdrun
but I get 1-4
interaction table size error and then LINCS warning. The
output of mdrun for
one of these peptides is as follows. I am working on
normal mode decoys of
each peptide and many of the decoys have no problems
with mdrun but some
gives this error and Segmentation Fault.
Please advice.
The lincs warnning are on water molecules isn't it ???
XAvier
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