Hello everyone,
I am doing enthalpy and entropy calculations for some ligands using MMPBSA
module of Amber10. All files were prepared using new gaff..ie Amber 11
library files.
I followed two protocols *1*. used .prepin file and *2*. used .lib file, for
running my MD and then calculated enthalpy, but I got very strange values
for the case I used .lib file (-208.6320), whereas (-37.5318) for .prepin
one.
I have used RESP charges derived using gaussian03 and atom types and
charges of .prepin and .lib file are exactly same.
Can anyone please guide me whats going wrong. I am attaching .mol2, .prepin
and .lib file herewith this mail for convenience.
Thanks in Advance
--
--
SUNITA GUPTA
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jul 28 2011 - 01:30:03 PDT
