[gmx-users] OPLS C-terminal Capping of Glu residue a bug?

[Marco Ceruso]

Hi Erik-
it was a GLU not a GLY at the C-term
marco



-----Original Message-----
From: gmx-users-admin at gromacs.org [mailto:gmx-users-admin at gromacs.org]On
Behalf Of Erik Lindahl
Sent: Friday, August 22, 2003 2:36 PM
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] OPLS C-terminal Capping of Glu residue a bug?


Hi Marco,

Thanks, I think we've already fixed this, but I'll check it.

You can change the charge manually in the file top/ffoplsaa-c.tdb.

Don't change the atomtype, though - GLY is special since it doesn't 
have any real sidechain.

Cheers,

Erik

On Friday, August 22, 2003, at 11:24 AM, Marco Ceruso wrote:

>
> Hi-
> I was generating the topology for a protein with a Glu residue at the
> C-terminus and I got an absurd total charge of -0.13
> It appears that the charge on the C-alpha atom is the culprit. When 
> inside
> the protein the Ca of Glu is opls_224B with a charge of 0.14, at the
> C-terminus pdb2gmx labels the Glu as opls_285 with a charge of -0.09.
> Looking at other topologies the last residues has an opls_283 for Ca 
> with a
> charge of 0.04, which seems to be the correct charge.
> Marc
>
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