Thnaks, Justin. Probably CHARMM is suitable for this. 2010/12/2 Justin A. Lemkul <jalem...@vt.edu>
> > > Olga Ivchenko wrote: > >> Dear gromacs users, >> >> I want to simulate proton transfer between water and another small >> molecule in gromacs. In the end I should have the velosity of proton proton >> exchange. Please can you advice me which method is better to use for this in >> gromacs. >> I read about umbrella sampling, but may be there is other techniques? >> >> > You can't do this with standard MD. Bonds cannot break and re-form in a > classical force field. You might be able to do accomplish it with QM, > however, but in that case you need to be looking outside of Gromacs. > > -Justin > > Yours sincerely, >> Olga >> >> > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > 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 >
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