Hi, Mark, The values of c6-c12 parameters are different from the values of epsilon and sigma, and they can be converted to each other.
My point is which values I should specify in my .top file. Or it does not matter totally and Gromacs will determine what kinds of values you are specifying. Thank you. Kai On 5/06/2012 4:34 PM, Bao Kai wrote: > Hi, all, > > I am still trying to do my simulation with liquid mixtures. > > I have a simple question now. When I writing my .top file, how could I > know if I should use epsilon-sigma or c6-c12 parameters for the LJ > potential? It seems that in some examples, c6-c12 parameters are used > and epsilon-sigma parameters are used in some other examples. The model you are implementing chooses this and the rule by which parameters of different atom types get combined into interaction type parameters. The rationale for that choice often seems vague, IMO probably doesn't matter much, and is not really your problem until you go to design models. Literature is your friend, here. Mark -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
