[AMBER] mmpbsa with rigid bonds ?

From: Jose Borreguero <borreguero.gmail.com>
Date: Mon, 15 Nov 2010 09:01:25 -0500

Dear Amber users,

I'm having trouble using MMPBSA on a simulation that was carried out with
rigid bonds involving hydrogens. The Van der Waals computed energy by MMPSBA
is out of scale. I though of including the 'ntc=2' option in the following
mmpbsa.in file:

   endframe=2525, verbose=1,
  igb=2, saltcon=0.100
  istrng=0.100, fillratio=2.0, scale=1.0

Unfortunately, the option 'ntc=3' is not understood by the parser. Does
anyone has an idea of how can I call for rigid bonds in MMPBSA ?

Best regards,
Jose M. Borreguero
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Received on Mon Nov 15 2010 - 06:30:03 PST
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