> Dear Amber community,
> I am working on a heme protein and wondering if I can calculate the charges
> on HEME using antechamber. If anybody has any prior experience in this then
> please let me know.
> thanks in advance.
Try searching the list, as hemes often come up on the list. The basic
answer is yes and no: Yes you can use antechamber to do the RESP
fitting, but no because you have to have output from a QM code in
order to fit the electrostatic potential. The charges antechamber can
compute internally (i.e. AM1-BCC) will be ridiculously wrong for a
heme because of the metal.
David
> s
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Nov 07 2007 - 06:07:47 PST
