Hi,
> I am attepmting to do gbsa on a system containing a bromine atom. I'm
> told I need parameters for the bromine - could anyone supply me with or
> direct me to some?
...tinker (
http://dasher.wustl.edu/tinker)
says rborn(Br) = 1.9 A and gives no scaling factor (which means
default=0.8).
If you'd like to check, tinker hast lots of GB parameters
in 'ksolv.f', which is located in the source directory.
Beware, those parameters are not all equal to those that come with AMBER,
maybe you should experiment a little, comparing to some FDPB calculations
to be sure.
hope it helps
greetings
Andreas
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Received on Thu Apr 11 2002 - 07:33:22 PDT
