Hi,
On Fri, Jun 7, 2013 at 12:07 PM, Mallipeddi, Premalatha
<Premalatha.Mallipeddi.stjude.org> wrote:
> mods = loadAmberParams "frcmod.Mn" which I downloaded from http://www.pharmacy.manchester.ac.uk/bryce/amber#ion
There should probably also be a prep or OFF file in addition to the
frcmod file, e.g. something like:
parmmg = loadamberparams frcmod.magnesium
loadamberprep magnesium.prep
> The pdb file has only protein and MN atoms. Mn atom coordinates are as follows:
> HETATM 1520 MG+ MG+ D 303 -14.664 -20.531 -22.254 1.00 59.85 MG2
I'm a little confused here - you say you need manganese parameters but
you've pasted the coordinates of what appears to be a magnesium ion.
-Dan
--
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Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
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Received on Fri Jun 07 2013 - 14:30:03 PDT
