it seems because of some reason velocity of some atom has increased a
lot,may be it is because of very low mass.
> Dear amber
> i am using MM PBSA...while save .prm & .inpcrd files for a co-crystallised
> PDB file it showed error that the atom types of Chloreine atoms in the
> ligand were undefined. so i deleted those atoms from the PDB and then i
> could continue.
> Then i went on to run min.in and heat.in file...the heat.out file showed
> that
> "vlimit exceeded for step 28 and vmax =......
> ......
>
> c o-ordinate resetting(SHAKE) can't be accomplished, deviation too
> large.
> NITER< NIT, LL, I and J are 0, 1884, 3737, 3339
> Note: this usuaaly is a symptom of some deeper problem with energetics of
> the system "
>
> help?
>
>
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--
Hemant Gangwar
Graduate Student
Centre for Condensed Matter Theory
Indian Institute of Science
Bangalore
Mob-9632726167
www.physics.iisc.ernet.in/~hemant
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Received on Sun Apr 05 2009 - 01:16:32 PDT
