Marc Charendoff wrote:
Hello,
I am needing to include a single hydroxide ion in my simulation -
is there a force field available in Gromacs that is already
parameterized, or do I need to create from scratch? With regards to
topology, same question, especially as PRODRG does not do mono or
diatomics. Any guidance anyone could provide would be very much
appreciated. I have tried searching the archives but didn't find anything.
No, you'll need to do it yourself. The topology should be trivial - two atoms,
one bond. As for what parameters to assign, there you've got your work cut out
for you.
-Justin
Thanks
Marc Charendoff
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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