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 ?
Thanking you in advance Maria -- Maria G. Technical University of Denmark Copenhagen
-- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
