On Tue, Jun 12, 2007, Steve Seibold wrote:
>
> I am trying to run restraints (using restraintmask) along with
> type='REST' but I keep getting a core dump. I am sending you the output
> file which shows my set up. Can someone tell me what I am doing
> incorrectly?
Do you get any output at all? Any clue about how far the calculation
progressed before the core dump?
Note that the restraints that are influenced by the type='REST' command
are the "nmr" restraints, not the positional restraints represented by the
restraintmask command.
Do the usual debugging: try things without the type='REST' cards; if that
doesn't help, simplify the information in the CONRST file, starting with
no restraints, or with very simple restraints. Try to localize the origin
of the problem in this way.
Note also that setting extdiel=2 with generalized Born may not give results
that a physically very accurate; this model was calibrated for water, not
for low dielectric solvents.
...good luck...dac
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Received on Wed Jun 13 2007 - 06:07:34 PDT
