[gmx-users] Gromacs

[saranya]

i tried to run in OPLSAA force field sir.


*Saranya Vasudevan,*

*Research Scholar,*

*Molecular Quantum Mechanics Laboratory,*

*Department of Physics,*

*Bharathiar University,*

*Coimbatore-46*

On Tue, Oct 6, 2015 at 7:39 PM, Ebert Maximilian <m.ebert at umontreal.ca>
wrote:

> Maybe you should start telling is which force field you are trying to use.
> GROMACS provides 15 different.
>
> Max
>
> > On Oct 6, 2015, at 1:51 AM, saranya <saranyahoney17 at gmail.com> wrote:
> >
> > GROMACS users,
> >
> > I was trying to perform a MD simulation of a system with a protein with
> Ag+
> > metal ion but realized that GROMACS does not  have parameters for the Ag+
> > ion. I tried to include the parameters in the ion.itp file but did not
> > succeed yet. Does anyone knows the right procedure to introduce this ions
> > into the file ions.itp? do we have to change anything more in order to
> > GROMACS recognize the new ion?
> >
> > With Regards
> >
> > *Saranya Vasudevan,*
> >
> > *Research Scholar,*
> >
> > *Molecular Quantum Mechanics Laboratory,*
> >
> > *Department of Physics,*
> >
> > *Bharathiar University,*
> >
> > *Coimbatore-46*
> > --
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