Yeah, ab initio MD sounds like the clearly best approach, and you will not do that with GROMACS.
Mark On Thu, Jul 4, 2013 at 9:50 AM, Dr. Vitaly Chaban <vvcha...@gmail.com> wrote: > why not to pick up a QM technique to study the "interaction"? > > Dr. Vitaly V. Chaban > > > On Thu, Jul 4, 2013 at 3:58 AM, Jong Wha Lee <jongwh...@postech.ac.kr>wrote: > >> Thank you Mark and Vitaly. >> >> >> >> I understand that simulation of protons in the solution phase is >> unphysical. >> Though I haven't mentioned beforehand, I'm actually trying to simulate >> noncovalent interaction between a proton and a carbonyl oxygen in the gas >> phase. Could you give me any ideas how I may simulate this? >> >> >> >> Thank you very much >> >> >> >> >> >> 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 -- 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
