AMBER Archive (2009)

Subject: [AMBER] J coupling constant calculation

From: Neha Gandhi (n.gandhiau_at_gmail.com)
Date: Fri May 29 2009 - 00:24:37 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
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
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