This must be specific to charmm's implementation in gromacs? Out of curiosity, why can one not use charge groups ?
On Tue, Mar 22, 2011 at 2:45 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > maria goranovic wrote: > >> Dear List >> >> I was looking at the charged groups in a charmm nucleotide, and could see >> several groups containing 4 to 14 atoms with integer charges. However, the >> default topology does not have these charged groups. each atom is given a >> charged group in the default topology. Can we foresee any problems in >> replacing the default charged groups generated by pdb2gmx by custom-made >> charged groups of integer values ? Along the same lines, will this lead to a >> significant increase in performance, besides the advantage of >> transferability ? >> > > With the CHARMM force field, you should not use charge groups. Each atom > should be its own "group." > > -Justin > > > Thanking you in advance >> >> Maria >> >> >> >> -- >> Maria G. >> Technical University of Denmark >> Copenhagen >> >> > -- > ======================================== > > 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 > -- Maria G. Technical University of Denmark Copenhagen
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