[gmx-users] itp file for phosphate ion

Justin A. Lemkul jalemkul at vt.edu
Wed Feb 6 12:43:46 CET 2008

Which force field are you hoping to use?  If the parameters for phosphate are
not already developed, have a look at the information on parameterizing it for


Your question is still not quite clear.  Are you trying to simulate free
phosphate?  If you have a phosphorylated residue in a protein and would like to
use Gromos96 43a1, parameters have been developed for phosphorylated residues,
although the formatting of the files has changed over time.  If you search the
mailing list archives you will find discussions on this topic.  If you would
like to use this force field, I have re-formatted files that you can use
(contact me off-list).


Quoting Eddie Mende <pckboy at gmail.com>:

> Hello, I was wondering if someone can spare me
> a PO3 file so I can use it on my pdb's
> Cheers
> Edux
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080


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