AMBER Archive (2009)

Subject: Re: [AMBER] J coupling constant calculation

From: Dechang Li (li.dc06_at_gmail.com)
Date: Fri May 29 2009 - 00:31:06 CDT

>Hi List,
>
>I was wondering if there is a program/script to calculate theorectical
>Jcoupling from the AMBER or GROMACS simulations? How can we determine the
  ~~~~~~~~~~~~
        In GROMACS, the programe g_chi may be useful.

>conformational equlibrium (%) from the MD simulations?

>
>Help is appreciated.
>
>Regards,
>Neha Gandhi,
>School of Biomedical Sciences,
>Curtin University of Technology,
>GPO Box U1987 Perth,
>Western Australia 6845
>_______________________________________________
>AMBER mailing list
>AMBER_at_ambermd.org
>http://lists.ambermd.org/mailman/listinfo/amber

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