[gmx-users] add force field

[lina zhao]

I do believe so. ^_^

it works beautifully with the newly-added force field.

Thanks,

lina

On Wed, Feb 9, 2011 at 5:11 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

>  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>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    http://folding.bmc.uu.se
>>  --
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>
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