You may also try SHIFTCALC : http://www.shef.ac.uk/NMR/mainframepage.html
Patrick
David van der Spoel a écrit :
Richa taimni wrote:
Dear all,
my question is that is it possible to calculate
chemical shift with the help of gromacs software.
You want to get the latest software from the David Case group at
Scripps for that.
Regards,
Richa
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Patrick FUCHS
Equipe de Bioinformatique Genomique et Moleculaire
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