CCL:G: QM/MM question

 Sent to CCL by: Christoph Riplinger [cri_-_thch.uni-bonn.de]
 Dear Maurizzio,
 The quantum chemistry package ORCA is free for academic users
 (http://www.thch.uni-bonn.de/tc/orca/).
 It is coupled to a series of QMMM softwares: Gromacs, Chemshell, QMMM
 (Lin, Truhlar) and pDynamo.
 The experience in our group shows that you can easily do geometry
 optimizations (minima and TS) and property calculations for protein
 systems with ORCA/gromacs. Furthermore the ORCA group is currently
 working together with gromacs to set up a standard QM/MM-workflow for
 protein systems containing non-standard residues.
 Best regards,
 Christoph
 Am Freitag, den 06.03.2009, 01:08 -0500 schrieb Maurizzio
 m.argonni[]gmail.com:
 > 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
 >
 >