On 4/07/2012 6:45 PM, Hyungjun Kim wrote: > Dear GMX users, > > This is Hyungjun Kim. > > I try to modify the len=ard jones parameter explicitly. > > I knew that gromacs provide the com=ination rule such as > sigma_12=(sigma_1 + sigma_2 ) /2 like. > > I fin= that some specific interaction is quite important, so I want to > give expl=cit sigma_12 value for some combination. > > Could you give me any advi=e? >
You can do this, but you will need to have read the parts of chapters 4 and 5 relevant to VDW non-bonded interactions. Mark -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
