Dear all,
I want to implement a solvation energy function
HPMF(Hydrophobic Potential of Mean Force[1])in Amber in order to use
calculate thermodynamics integration of Amber+GB+HPMF. I wrote a program to
implement HPMF. I enclosed my program to this email.
However I have
trouble in compiling my program with the Amber package. So, I want to ask
what modification I should to do with Amber Package to call the subroutines
of my program.
[1] M. S. Lin, N. L. Fawzi and T. Head-Gordon,
"Hydrophobic Potential of Mean Force as a Solvation Function for Protein
Structure Prediction", Structure, 15, 727-740 (2007)
Thanks,
Xin
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Received on Mon May 14 2012 - 16:00:04 PDT
