2009/3/6 Maurizzio
m.argonni[]
gmail.com <owner-chemistry:ccl.net>
Dear CCL'ers:
I
would like to perform some QM/MM calculations but I don't seem to be able to
find adequate software for it that is free for academic use. Are the choices
really so limited? So far, I am aware of GAMESS interfaced to a very dated
version of Tinker and then QMMM software from Dr. Truhlar's lab that is able
to use also GAMESS and Tinker albeit in a limited way because of limitations in
GAMESS.
I have no money to pay for Gaussian or Schrodinger's Qsite and I sort of
refuse to pay 500 UK Pounds for Chemshell on the basis that I am not British
(not to mention that most of the software they use as a base for theirs is free
and/or developed elsewhere).
Anyway, I would appreciate any insights into what choices I have for
QM/MM software that would allow me to do calculations like geometry
optimizations, transition states, etc. in protein systems. Thanks for the
help!
Maurizzio