[gmx-users] question about compass ff

[Justin A. Lemkul]

Andrei Neamtu wrote:
> Justin, thank you.
> 
> In fact I am worried about the cross coupling terms which apper i the
> functional form of COMPASS and CVFF.
> 
> As far as I know in GROMACS there are no such terms, so I am asking if
> there might be a solution to include these by editing .itp, nb.itp,
> bon.itp, .rtp, etc, without the need to modify the gromacs CODE.
> 

These are very complicated functional forms, indeed.  You may be able to use 
tabulated bonded potentials, but I don't have much experience in that arena, so 
I don't know if even that would be possible.

-Justin

> Andrei
> 
> On Wed, Jun 2, 2010 at 2:23 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>>
>> Andrei Neamtu wrote:
>>> Dear all,
>>>
>>> does anyone know if it is possible to somehow use COMPASS or CVFF
>>> forcefields in Gromacs?
>>>
>> You can probably implement just about anything by creating the right files
>> (.itp, nb.itp, bon.itp, .rtp, etc).  Quite a bit of work, but not too
>> conceptually difficult.  Whether or not there need to be changes to the
>> source code to accommodate new force fields may be another issue.
>>
>> -Justin
>>
>>> Thanks,
>>> Andrei
>> --
>> ========================================
>>
>> 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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> 

-- 
========================================

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

========================================