[gmx-developers] Potential energy calculation

Vibin R vinu at btc.iitb.ac.in
Wed Feb 13 06:48:47 CET 2002

Dear Sir
	Can we calculate the potential energy of a structure from a
pdbfile with gromacs, without doing either energy mininisation or MD. If
it has to be done with slight adjustments in the source code, please let
me know, where the changes has to be made. Basically i want to get the
vanderwaals and coulombic interaction energies of a structure from a given
pdb file.
	Expecting your kind attention
     Vibin Ramakrishnan         	$	
     Biotechnology centre               $     		Room No:183     
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			mailto :- vinu at btc.iitb.ac.in
				  r_vibin at rediffmail.com							                   	

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