[gmx-users] add force field
Mark.Abraham at anu.edu.au
Wed Feb 9 10:11:40 CET 2011
On 9/02/2011 7:47 PM, lina zhao wrote:
> Hi, it works
> before I thought it might share some similarity with 4.0.7 which some
> bash file helps to update the ff information.
The mechanism changed in 4.5. Now "forcefield.*" files do something
significant. Look at the contents and see.
> On Wed, Feb 9, 2011 at 4:02 PM, David van der Spoel
> <spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>> wrote:
> On 2011-02-09 08.56, lina zhao wrote:
> Anyone has successfully tried to add some new force field in
> the default
> force field (in 4.5)
> so pdb2gmx can show up the (newly-added) force field which
> will also be
> recognized by gromacs,
> Yes it's easy technically.
> Just copy e.g. oplsaa.ff to new.ff and edit the files in that
> directory (not easy).
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
> spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>
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