[gmx-users] ChelpG charge or MK charge?

[jztan at mail.shcnc.ac.cn]

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
followings:
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
much!


Shanshan
2005-10-14