Hi Pengfei
Thanks for your reply. Does the python version also support for Fe? Some
time ago I read that present version supports only for Zn.
On Fri, Sep 11, 2015 at 6:56 PM, Pengfei Li <ambermailpengfei.gmail.com>
wrote:
> Dear Kshatresh,
>
> There is a program called MCPB.py, a python substitute of MCPB, in
> AmberTools15 (AmberTools15 is free and you can download it here:
> http://ambermd.org/AmberTools15-get.html). It takes much less time to
> parameterize a metal site by using MCPB.py than MCPB. There is also a web
> tutorial about MCPB.py:
> http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm. If you have
> more questions, please feel free to email me.
>
> Best,
> Pengfei
>
>
> 2015-09-10 16:25 GMT-04:00 Kshatresh Dutta Dubey <kshatresh.gmail.com>:
>
> > Dear Users,
> >
> > I am using MCPB for building parameter of iron containing protein. I am
> > following exactly the same steps as described in MCPB tutorial, however I
> > am getting problem in copying StdResidue in during _sidechain.bcl,
> > particularly to the line describing metal (FE). I am attaching my
> > _sidechain.bcl as well as pdb file.
> > Please help me to fix this problem
> >
> > --
> > With best regards
> >
> >
> ************************************************************************************************
> > Kshatresh Dutta Dubey
> > Post Doctoral Researcher,
> > Lise Meitner Center for Computational Quantum Chemistry
> > Hebrew University of Jerusalem Israel
> > Jerusalem, Israel
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> >
>
>
> --
> Pengfei Li
> Ph.D. Candidate
> Merz Research Group
> Department of Chemistry
> Michigan State University
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
With best regards
************************************************************************************************
Kshatresh Dutta Dubey
Post Doctoral Researcher,
Lise Meitner Center for Computational Quantum Chemistry
Hebrew University of Jerusalem Israel
Jerusalem, Israel
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Received on Fri Sep 11 2015 - 09:30:05 PDT
