Thank you for your reminder, Bill.
I finally found out the reason. When I made mutation on wild type pqr file,
I left all solvate and sodium in the file. But in the process of re-generate
*.crd and *.top, the solvate and Na+ were added one more time. Thus, the
work was aborted.
Thanks
Jason
On Wed, Aug 4, 2010 at 4:25 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> An atom is named in the GMAX section. Are you saying it is
> not in MCPG?
>
> In any case, the liklihood is that it is in contact with one
> of the atoms in MCPG. You should figure out what that atom is
> and determine its type and charge. How did you derive your
> atom types and charges?
>
> Bill
>
> > The atom is not named as GMAX. MCPG is a kind of anolog of Glutamate with
> > charge -1.
> >
> > Thanks
> >
> > Jason
> > On Wed, Aug 4, 2010 at 3:10 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> >
> > > > I used tleap to construct MCPG
> > >
> > > I deleted your first mail.. was the atom named as GMAX in mdout
> > > in that residue? What type is it? What charge? This may give a clue.
>
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--
Yusheng Jason Jiang
Department of Chemistry
Georgia State University
Atlanta, 30302 GA
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Received on Thu Aug 05 2010 - 07:30:03 PDT
