CCL:G: QM/MM question

 Sent to CCL by: Marius Retegan [marius.s.retegan##gmail.com]
 You could also try cp2k (GPL licence) or Gromacs/CPMD interface
 http://comppsi.csuohio.edu/qmmm/
 Marius
 On Fri, Mar 6, 2009 at 11:44 AM, F. A. Pasha pashafa]=[yahoo.co.in
 <owner-chemistry##ccl.net> wrote:
 >
 > 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
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 >>
 >> 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
 >>
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 >>
 >> Dear CCL&#39;ers:<br><br>I would like to perform some
 QM/MM calculations bu=
 >> t I don&#39;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&#39;s lab that is able to use also GAMESS
 and Tinker albe=
 >> it in a limited way because of limitations in GAMESS.<br>
 >> <br>I have no money to pay for Gaussian or Schrodinger&#39;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).<br>
 >> <br>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!<b=
 >> r>
 >> <br>Maurizzio<br><br>=A0<br>
 >>
 >> --00151750e0b490a51004646d1ee0--
 >>
 >>
 >
 >
 >
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