----- Original Message ----- From: Hassan Shallal <hshal...@pacific.edu> Date: Friday, July 2, 2010 17:40 Subject: [gmx-users] GBSA calculations To: gmx-users@gromacs.org
<!-- .hmmessage P { margin:0px; padding:0px } body.hmmessage { font-size: 10pt; font-family:Verdana } --> ----------------------------------------------------------- | > Dear Gromacs users, > > I am running some simulations of ligand protein > systems using GBSA option for the implicit solvent. > In an MM/GBSA model, > there is this equation: > > G(molecule) = G(solvations) + Egas - > TS(solute)... > G(molecule) is the total free energy of solute > > G(solvations) is the solvation free energy > Egas is the moelcular > mechanical energy of the molecule summing up the electrostatic interactions, > van der Waal contributions and the internal strain energy > TS(solute) is > the sum of TS(trans), TS(rot), and TS(vib) > > How can derive such a > calculation from the input of my Gromacs simulation... > I looked in the > mailing list, there were a couple of inquiries about this issues without > reponses. > I know those calculations can be run through Amber which I don't > have an access to, so first question is, can I execute those calculations > from the Gromacs simulation output files like from the .edr for example? and > if yes, any hint or reference on how to do this would be greatly > appreciated... Until the release of GROMACS 4.5, this will not be available. After that release, it will surely be in the manual :-) Mark | -----------------------------------------------------------
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