[gmx-users] Hydroxide Ion

Justin A. Lemkul jalemkul at vt.edu
Thu Jul 16 04:13:58 CEST 2009

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.


> 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


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