[gmx-users] Dielectric constant during energy calculation

bharat v. adkar bharat at sscu.iisc.ernet.in
Sat Apr 29 18:50:32 CEST 2006

Dear Gromacs users,
I want to know that during interaction energy calculation after md run, 
what dielectric constant does groamcs use? Does it use the dielectric 
constant specified in the mdp file or it uses distance dependant 
dielectric constant. I have given dielectric constant 1 during md run, but 
while calculation interaction energy between ligand and protein after 
mdrun, i want to use distance dependant dielectric constant. I went 
through the gromacs manual but could not get the clear picture. Is there 
any way for the same?
Alok Sharma

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