[gmx-users] changing charged groups in CHARMM RNA

[maria goranovic]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110322/371f49a6/attachment.html>