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
<[email protected] <mailto:[email protected]>> 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.
[email protected] <mailto:[email protected]>
http://folding.bmc.uu.se
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