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.
http://www.gromacs.org/Documentation/How-tos/Polymers
-Justin
Any help will be appreciated .
Sanku
--
========================================
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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