ffG43a1p, which was contributed to the Gromacs uploads a long time ago.
Searching the list archives would have shown you this information. Depending
on the version of Gromacs you're using, you may need the re-formatted files.
The ones on the upload site are for use with an older version of Grom
Hi!
It is actually a phosphorylated serine!! So I am wondering if GMX has any
special building block for handling such special cases?
Jayant
On Wed, Apr 9, 2008 at 12:26 AM, Tsjerk Wassenaar <[EMAIL PROTECTED]> wrote:
> Darn, forget that post, I wasn't reading clearly. Too early here. It's
> pa
Hi Jayant,
PO3 seems to me the anion of metaphosphoric acid, not much to do with
phosphoric acid. The latter could be sort of extracted from phosphoric
acid containing residues, although that doesn't give guarantees for
good behaviour. Also, I wouldn't count on the PO4 parameters thus
extracted to
Darn, forget that post, I wasn't reading clearly. Too early here. It's
part of a phosphorylated residue, you could've at least mentioned the
residue to go with it. There's some stuff on the contributions pages
of the gromacs site about phosphorylated residues. Have a look there.
Sorry for the prev
Hi !
I am attempting to simulate a protein that is phosphorylated below is a part
of the PDF file
HETATM 460 P PO3 A 200 14.995 1.523 4.011 1.00 0.89
P
HETATM 461 O1 PO3 A 200 14.287 1.882 5.272 1.00 1.16
O
HETATM 462 O2 PO3 A 200 15.841 0.179 4.048 1.00 0
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