Bogdan, It's not clear for me how I could change sigma with fixed epsilon in case of using (A/R)^12-(A/R)^6 form of LJ. In that case sigma and epsion depends both on A and B so changing A or B we will influence both sigma and epsilon.
James 2013/1/17 Bogdan Costescu <bcoste...@gmail.com>: > On Thu, Jan 17, 2013 at 1:51 PM, James Starlight <jmsstarli...@gmail.com> > wrote: >> So if I have force field with the C6/C12 terms (instead of >> sigma\epsilon) I need to express sigma (which correspond to the Rmin >> in LJ equation) as the (C12/C6)^0.5. Than if I want to increase sigma >> ( and consequently to increase vdw radius of my atom) I must to >> increase c12 or decreace C6 terms. Does it correct in general ? > > I think that I have already answered the question - please re-read my > previous messages in the thread. > > Cheers, > Bogdan > -- > gmx-users mailing list gmx-users@gromacs.org > 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 gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
