[gmx-users] Changing Dielectric constant

Andreas Kukol A.Kukol at warwick.ac.uk
Fri Mar 5 13:58:01 CET 2004


Gromacs represents each atom explicitly in a space, which otherwise contains nothing (vacuum), while a dielectric constant implies a continuous medium.  A dielectric constant arises naturally, when e.g. the interaction between two charges is dampened by explicit solvent molecules inbetween. Gromacs could be used to calculate the dielectric constant of a solvent, I suppose.


>>> gauravp at che.iitb.ac.in 05/03/2004 11:49:33 >>>
Dear Gromacs users,

How can I change the dielectric constant of the medium in which I'm
carrying out the simulations. I can't see any option about this in the mdp

Thanks in advance.


I can't believe that God put us on this earth to be ordinary.
						       ---- Lou Holtz

                           Gaurav Porwal
		    Senior Undergraduate Student
		  Department of Chemical Engineering
                         IIT Bombay, Powai
                          Mumbai - 400076
                          Ph. - 9820365472

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