[gmx-developers] Gromacs Gentop

Ake Sandgren ake.sandgren at hpc2n.umu.se
Thu Feb 11 08:49:17 CET 2010

On Thu, 2010-02-11 at 08:27 +0100, David van der Spoel wrote:
> Currently it can read Gaussian03 files and it extracts the ESP, charge, 
> multipoles and some more stuff. There is no apriori reason why it 
> shouldn't be possible to read this kind of stuff from other QM packages 
> as well. However, the whole point is that users would not need to use QM 
> anymore (only force field developers). The plan is to solicit 
> testers/developers as soon as we submit the first paper (hopefully soon).

Not sure i'm understanding this correctly. Does this mean that the
gromacs/gaussian, gromacs/gamess-uk interfaces won't be needed anymore
for QM/MM calcs?

Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se   Phone: +46 90 7866134 Fax: +46 90 7866126
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se

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