[gmx-users] Parameter file, regarding
drrahulsuresh at gmail.com
Fri Dec 15 07:20:15 CET 2017
On Fri, Dec 15, 2017 at 4:07 AM, Mark Abraham <mark.j.abraham at gmail.com>
> I wouldn't parametrize a molecule until I had a plan for how to get it in
> the format that I needed. Maybe SwissParam is an alternative?
Thank you. I will follow the same as you from next time.
> On Fri, Dec 15, 2017, 6:37 AM RAHUL SURESH <drrahulsuresh at gmail.com>
> > Dear all
> > I am performing a Protein-Ligand interaction in charmm36 ff. As the
> > molecule is having penalty over 50 I parameterized the molecule using
> > plugin of VMD and generated the parameter.par file. Now I wonder how can
> > get my top, itp and other mandatory files with the calculated
> > parameters(using fftk) to perform my MD simulation using gromacs 2016
> > package.
> > Thanks in advance
> > --
> > *Regards,*
> > *Rahul Suresh*
> > *Research Scholar*
> > *Bharathiar University*
> > *Coimbatore*
> > --
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