AMBER Archive (2009)

Subject: [AMBER] MM_PBSA energy per residue

From: Hemant Kumar (hemant_at_physics.iisc.ernet.in)
Date: Thu Nov 12 2009 - 08:27:22 CST

Dear Amber users and developers,
I have done a simulation of solute with explicit water with PBC.
I want to calculate interaction energy(vdw+coul+bond etc) of every water
molecules.
1)Is it possible to do that with MM_PBSA or with any other module in
amber?
2)For MM_PBSA it seems that legand and receptor has to be defined but in
my case there is no legand or recepator kind of thing.
Thanks in advance for your suggestions and comments

With regrads,
Hemant Kumar
Graduate Student
CCMT,Department of Physics
IISC,Bangalore
URL www.physics.iisc.ernet.in/~hemant 

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