[gmx-users] Potential energy contributions and total pot ener

pascal.baillod at epfl.ch pascal.baillod at epfl.ch
Wed Aug 15 13:28:38 CEST 2007

Dear community,

I am trying to figure out how potential energy contributions sum up to the total
potential energy. With g_energy, I can get the following energy contributions of
my solvated protein system:

a) protein-protein
b) protein-solvent
c) solvent-solvent

I have two questions:

1) I guess the total potential energy would be 
Etot = a + 0.5*b + c

2) Would there be an additional term coming from water molecule bonded energy
terms? If I call this term d, is there a way to get it? I would finally have:

Etot = a + 0.5*b + c + d

Thank you very much for any info!!


Pascal Baillod (PhD student) 
Swiss Federal Institute of Technology EPFL	        Tel: +41-(0)21-693-0322
Institute of Chemical Sciences and Engineering ,	Fax: +41-(0)21-693-0320
Laboratory of Computational Chemistry and Biochemistry	pascal.baillod at epfl.ch
Room BCH 4121, Avenue Forel,	                        http://lcbcpc21.epfl.ch
CH-1015 Lausanne	

More information about the gromacs.org_gmx-users mailing list