From: jeevan gc (gcjeevanbdr_at_gmail.com)
Date: Tue Jul 17 2018 - 18:43:50 CDT
Thank you. I could solved the issue using your suggestions.
On Tue, Jul 17, 2018 at 2:54 PM JC Gumbart <gumbart_at_physics.gatech.edu>
wrote:
> There appear to be parameters in the same file that you found the PSUL
> patch - toppar_all36_prot_heme.str.
>
> Best,
> JC
>
> > On Jul 17, 2018, at 5:39 PM, jeevan gc <gcjeevanbdr_at_gmail.com> wrote:
> >
> > Dear all,
> >
> > I am trying to setup CYP450 MD simulation system. I applied a patch PSUL
> to define a coordination between amino acid residues CYS and FE atoms of
> HEME. The created psf and pdb files of the system has a bond between
> CYS:S-FE: HEME as visualized in VMD.
> >
> > Could you please refer a published articles or any references that
> includes CHARMM36 bond angle dihedrals parameter for this coordination?
> >
> > Thank you.
> >
> > Jeevan
> >
>
>
-- *Jeevan B. GC, Ph.D* *Post Doctoral Research Associate* *Department of Pharmaceutical Sciences* *Washington State University* *Spokane, WA 99224 , **USA*
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