[gmx-users] back calculation of NOE:s

Jonas Fast jonas.fast at bpc.lu.se
Thu Jul 31 11:36:01 CEST 2003

Dear gmx-users!

As a beginner with gromacs and structure calculations, I have used gromacs
to get the structure of a protein bound fatty acid from NOE data (only using
the internal fatty acid NOE:s to get distance restraints). Now I would like
to check the result by back calculating a noesy spectra. Could somebody line
up a feasible pathway for that together with suitable software tips. I am at
the state where I have made a successful (?) full MD simulation of the
system (fa, water and sodium as a counter ion).


Best regards


Jonas Fast, PhD student
Department of Biophysical Chemistry
Lund University, Box 124
SE-22100 LUND, Sweden
Phone: +46 - 46 222 8243
Fax:   +46 - 46 222 4543
Mobile:+ 46 701 728872
Email: jonas.fast at bpc.lu.se

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