[gmx-developers] Amber ff?
lindahl at stanford.edu
Fri Sep 19 18:11:22 CEST 2003
The problem is that pdb2gmx really screws things up since it has tons
of things hardcoded for united atom force fields with naming exactly
has gromos/gromacs. It assigns wrong hydrogen types in nucleic acids,
etc. David and I have started looking into that, but I don't expect we
will release it until we have a more general pdb2gmx, or rather: until
we have replaced pdb2gmx with the xml code...
On Friday, September 19, 2003, at 05:09 AM, Anton Feenstra wrote:
> Hi Erik,
> We're dying to get our hands on some version of the Amber ff in
> Since you've been mentioning bits and pieces on the progress from Vijay
> Pande's group on this, do you know if there is *any* version available,
> even not tested (fully), that we could start shooting at?
> _____________ _______________________________________________________
> | | |
> | _ _ ___,| K. Anton Feenstra |
> | / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
> |( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
> | \_/ \_/ | | | Room P275 Tel: +31 20 44 47608 Fax: +31 20 44 47610 |
> | | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
> | | "What If None Of Your Dreams Come True ?" (E. |
> | | Costello) |
> gmx-developers mailing list
> gmx-developers at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the www
> interface or send it to gmx-developers-request at gromacs.org.
More information about the gmx-developers