Hi Jason,
Please provide me with a few examples (I didnt find it in the manual or in
the help of tleap):
for instance I need to calculate charge of resname CRQ which is the part of
the "chimera" unit.
Alternatively I need to calculate total charge of residues 20-23 which is
the part of the same unit.
TFH,
James
2014-05-22 15:29 GMT+04:00 Jason Swails <jason.swails.gmail.com>:
> On Thu, 2014-05-22 at 14:27 +0400, James Starlight wrote:
> > One short question:
> >
> > after integration of the chromophore into the protein (making 2 peptide
> > bonds of this residue with N and C termi of adjacent protein's residues)-
> > I've noticed that total charge of my system has been decreased from 0 to
> > -1. Assuming that both chromophore and protein had neutral charges why
> > qtotal have been reduced after its joining ?
>
> You should check your assumption. This should not happen, and to my
> knowledge has never happened before. It is more likely that one of the
> systems has a -1 charge (or another species you added to the unit has a
> -1 charge) than you have encountered a bug that nobody has seen before.
>
> You can use the "charge" command in tleap to quickly determine the
> charge of any individual residue or atom in a particular unit. Type
> "help charge" in tleap for more information.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
>
>
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Received on Thu May 22 2014 - 05:30:02 PDT
