[gmx-users] ChelpG charge or MK charge?

jztan at mail.shcnc.ac.cn jztan at mail.shcnc.ac.cn
Fri Oct 14 23:49:15 CEST 2005

Dear gmx-users,

My ligand contains a Br atom. When I try to use Gaussian with pop=ChelpG
to calculate the charge, it told me there is no radius for Br, such as the
Breneman(CHELPG) radii used.
GetVDW: no radius for atom 1 atomic number 35 (this is Br)

So I can't use ChelpG charge. I also try pop=MK charge, it can work. My
QUESTION is what's the main difference between them? Which one is better
for MD simulation using Gromacs? Any reply is prefered. Thank you very


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