One does not have a free proton in a condensed phase simulation, which is what all those force fields target. And even if you do, a classical-mechanics description of it will probably be poor at best.
Mark On Wed, Jul 3, 2013 at 9:35 AM, Jong Wha Lee <jongwh...@postech.ac.kr> wrote: > Dear Gromacs Users, > > > > Hi, I'm trying to simulate a system with a free proton included. However, I > wasn't able to find Lennard-Jones parameters for free protons in charmm, > amber, and opls ff. On the other hand, there are parameters for other > cations such as Na, K, etc. > > Is there any reason why parameters for free protons are not included? Or is > there any way I may find appropriate parameters? > > > > Thank you very much in advance, > > > > Jong Wha > > -- > 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
