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On Fri, Mar 17, 2017 at 10:50 AM, Bharatham, Nagakumar <
Nagakumar.Bharatham.stjude.org> wrote:
>
> Hello All,
>
>
> I am working on a system (around 240 residues) in which ligand covalently
> bound to a cysteine residue. This cysteine residue is in middle of the
> protein structure (residue 208). I have created new residue (Cys+ covalent
> ligand) using xleap and i completed the simulation successfully. Everything
> looks normal for visual and initial analyses.
>
>
> Now i am trying to do residual decomposition for this simulation where i
> am facing some issues.
>
>
> Can someone help me to generate "extract-coord.in" and "reswise.in" files
> for this case?
>
>
> I am wondering how to declare "COMREC", "COMLIG", "RECRES",
> "{COM,REC,LIG}PRI" and "{REC,LIG}MAP"
>
>
> Please help me this regard and let me know if you need any further
> information to solve this puzzle.
>
>
> Regards,
>
> Kumar
>
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Received on Fri Mar 17 2017 - 08:30:03 PDT
