On Mon, Feb 14, 2011 at 9:36 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Gaussian 80... :-P
>
>
>
> No, actually G09. (but should work with G03 as well.)
>
They're largely the same as I've heard :). Of course UF is on the
list<
http://www.bannedbygaussian.org>,
so I don't have access to the source code to verify this.
> > -----Original Message-----
> > From: Jason Swails [mailto:jason.swails.gmail.com]
> > Sent: Monday, February 14, 2011 6:33 PM
> > To: AMBER Developers Mailing List
> > Subject: [AMBER-Developers] Fwd: [CVS-notification] [GIT] git repository
> for
> > AMBER: AWG: inital stab at AMBER/Gaussian interface
> >
> > Which Gaussian?
> >
> > ---------- Forwarded message ----------
> > From: git repository hosting <gitosis.amber.sdsc.edu>
> > Date: Mon, Feb 14, 2011 at 9:25 PM
> > Subject: [CVS-notification] [GIT] git repository for AMBER: AWG: inital
> stab
> > at AMBER/Gaussian interface
> > To: cvs-notification.ambermd.org
> >
> >
> >
> > The project "git repository for AMBER":
> >
> > The branch, master has been updated
> > via 531dc9755da2f3dd03b33a215d527561374f8141 (commit)
> > from 1afae55c9820e6608bd0362ee431c4aa63362607 (commit)
> >
> >
> > - Log -----------------------------------------------------------------
> > commit 531dc9755da2f3dd03b33a215d527561374f8141
> > Author: Andreas Goetz <agoetz.sdsc.edu>
> > Date: Mon Feb 14 18:25:31 2011 -0800
> >
> > AWG: inital stab at AMBER/Gaussian interface
> >
> > Initial implementation for AMBER/EXTERNAL module that supports
> > Gaussian pure QM MD simulations, implemented by Matthew Clark.
> >
> > This conserves energy with default settings for HF and DFT calcuations
> > as tested for 5ps MD with STO-3G to 6-31G* basis sets. Energy drift is
> > of the order of 0.001 kcal/mol/ps.
> >
> > QM/MM implementation and tests to follow.
> >
> > -----------------------------------------------------------------------
> >
> > Summary of changes:
> > src/sander/Makefile | 4 +-
> > src/sander/depend | 12 ++
> > src/sander/qm2_extern_adf_module.f | 4 +-
> > src/sander/qm2_extern_gau_module.f | 357
> > ++++++++++++++++++++++++++++++++++++
> > src/sander/qm2_extern_gms_module.f | 2 +-
> > src/sander/qm2_extern_module.f | 12 +-
> > src/sander/qm2_extern_tc_module.f | 4 +-
> > 7 files changed, 384 insertions(+), 11 deletions(-)
> > create mode 100644 src/sander/qm2_extern_gau_module.f
> >
> > --
> > git repository for AMBER
> >
> > _______________________________________________
> > Cvs-notification mailing list
> > Cvs-notification.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/cvs-notification
> >
> >
> >
> > --
> > Jason M. Swails
> > Quantum Theory Project,
> > University of Florida
> > Ph.D. Candidate
> > 352-392-4032
> > _______________________________________________
> > AMBER-Developers mailing list
> > AMBER-Developers.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber-developers
>
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Feb 14 2011 - 19:00:07 PST
