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:
*&general
endframe=2525, verbose=1,
entropy=0,
ntc=2,
/
&gb
igb=2, saltcon=0.100
/
&pb
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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Nov 15 2010 - 06:30:03 PST
