From owner-chemistry@ccl.net Sun Mar 8 21:53:00 2009 From: "Christoph Riplinger cri#%#thch.uni-bonn.de" To: CCL Subject: CCL:G: QM/MM question Message-Id: <-38798-090308122902-6135-jD7o1Y8CvgcWISP6NXIMiw[a]server.ccl.net> X-Original-From: Christoph Riplinger Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Sun, 08 Mar 2009 16:28:38 +0100 Mime-Version: 1.0 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 > >