[gmx-users] OPLS forcefield for Alkane and ethers?

Justin A. Lemkul jalemkul at vt.edu
Tue Mar 15 21:35:10 CET 2011

Sanku M wrote:
> Hi,
>   I was wondering whether OPLS supports force-field for alkane chain or 
> ethers . One of the molecule I am looking forward to using is ethylene 
> glycol ( CH2-O-CH2-O-CH2 ). But, I was wondering whether it is available 
> in OPLS forcefield .

Practically speaking, if you can develop reliable parameters, you can use any 
force field you like.  Whether or not parameters already exist for this 
particular purpose (or a suitably similar one) should be documented in the 
literature.  As for whether or not these kinds of polymers are already 
implemented in Gromacs, the answer is almost certainly no, but the framework is 
there so that you can introduce whatever new species you want.



> Any help  will be appreciated .
> Sanku


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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