[gmx-users] Adding OPLS-UA forcefield

[Justin A. Lemkul]

Erik Marklund wrote:
> I think that it used to be part of earlier (3.?) versions of gmx. Those 
> files may be useful for your work.
> 

Presumably, most of OPLS-UA still is.  Per atomtypes.atp, the first 134 opls_* 
types are for OPLS-UA.  I don't know how other features may be impacted, but it 
seems as if the basis for the force field still very much exists.

-Justin

> Erik
> 
> Zoe Hall skrev 2011-05-02 11.29:
>> Dear users,
>>
>> How would I go about adding a united-atom forcefield e.g. OPLS-UA, to 
>> gromacs 4.5.3?
>>
>> Thanks in advance,
>>
>> Zoe
>>
>> Zoe Hall
>> Department of Chemistry
>> Oxford University
>>
>> zoe.hall at chem.ox.ac.uk
>>
>>
>>
>>
>>
> 
> 

-- 
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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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