[gmx-users] How to install a new Forcefield in Gromacs 4.5.3

[Qin Qiao]

2011/1/20 Justin A. Lemkul <jalemkul at vt.edu>

>
>
> Qin Qiao wrote:
>
>>
>>
>> 2011/1/20 Justin A. Lemkul <jalemkul at vt.edu <mailto:jalemkul at vt.edu>>
>>
>>
>>
>>
>>    Qin Qiao wrote:
>>
>>        Dear all,
>>
>>        I would like to try a new forcefield in Gromacs 4.5.3. What
>>        should I do after I copied the ff to /share/gromacs/top
>>        directory? It seems the original FF.dat doesn't exist in 4.5.3..
>>        Could you give me some help?
>>
>>
>>    pdb2gmx detects forcefield directories by searching for names that
>>    end in .ff, then looking in that directory for a "forcefield.doc"
>>    file that contains a brief description of the force field.
>>
>>    -Justin
>>
>>
>> Thanks. But I cannot find the new forcefield when I used pdb2gmx.. the
>> folder of ff is named 'PACE.ff'
>>
>
> It must also contain a forcefield.itp file to be recognized, and
> ultimately, to work at all.  I did a test of minimum requirements, and only
> after I added a dummy forcefield.itp file to the test.ff subdirectory did
> pdb2gmx recognize the new force field.
>
> -Justin
>
>
>> There is an .itp file in the ff.. but it doesn't work.. strange.. is there
any other possibility?

>
>>        Best,
>>
>>        Qin
>>
>>
>>    --     ========================================
>>
>>    Justin A. Lemkul
>>    Ph.D. Candidate
>>    ICTAS Doctoral Scholar
>>    MILES-IGERT Trainee
>>    Department of Biochemistry
>>    Virginia Tech
>>    Blacksburg, VA
>>    jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
>>
>>    http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>>
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> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
> ========================================
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