[gmx-users] add force field
lnzhao99 at gmail.com
Wed Feb 9 09:47:14 CET 2011
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.
On Wed, Feb 9, 2011 at 4:02 PM, David van der Spoel <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 http://folding.bmc.uu.se
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