From owner-chemistry-!at!-ccl.net Fri Mar 6 08:32:01 2009 From: "F. A. Pasha pashafa]=[yahoo.co.in" To: CCL Subject: CCL:G: QM/MM question Message-Id: <-38771-090306054448-19177-Rg7AWE5wGrpbwAxLYO2/Jw%a%server.ccl.net> X-Original-From: "F. A. Pasha" Date: Fri, 6 Mar 2009 05:44:42 -0500 Sent to CCL by: "F. A. Pasha" [pashafa]_[yahoo.co.in] Hi, You may try pDynamo which is free and good for QM/MM. This from our lab by M. J. Field. cheers > "Maurizzio m.argonni[]gmail.com" wrote: > > Sent to CCL by: Maurizzio [m.argonni(~)gmail.com] > --00151750e0b490a51004646d1ee0 > Content-Type: text/plain; charset=ISO-8859-1 > Content-Transfer-Encoding: 7bit > > 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 > > --00151750e0b490a51004646d1ee0 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > > Dear CCL'ers:

I would like to perform some QM/MM calculations bu= > t 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 albe= > it in a limited way because of limitations in GAMESS.
>
I have no money to pay for Gaussian or Schrodinger's Qsite and I so= > rt 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 th= > eirs is free and/or developed elsewhere).
>
Anyway, I would appreciate any insights into what choices I have for=A0= > QM/MM software that would allow me to do calculations like geometry optimi= > zations, transition states, etc. in protein systems. Thanks for the help! r> >
Maurizzio

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> > --00151750e0b490a51004646d1ee0-- > >