[gmx-users] add force field

[Mark Abraham]

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.

Mark

> Thanks,
>
> lina
>
>
>
>
> 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:
>
>         Hi,
>
>         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,
>
>         Thanks,
>
>         lina
>
>     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>
>     http://folding.bmc.uu.se
>     -- 
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