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
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--
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 - 19:00:04 PST
