[gmx-users] NMR Refinement
David van der Spoel
spoel at xray.bmc.uu.se
Tue Mar 12 22:08:14 CET 2002
On Tue, 12 Mar 2002, Patrick Ladam wrote:
>I would like to do a typical NMR refinement process starting from a linear
>insert experimental NMR restraints (inter-proton distance restraints and
>dihedral angle restraints)
>during a Simulated annealing run.
>I checked the manual and nmr1 and nmr2 examples but was not able to find any
>the way such restraints can be handled (dis_re?).
>In CNS, you have separate files for dist. restraints and dihedral restraints
>file, the run is computed
>using these separate entries as restraints potentials. Is there a way of doing
>this in GMX?
Yes, in the topology file. If you have old CNS files maybe you can make a
conversion script (and donate it back to gromacs).
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
More information about the gromacs.org_gmx-users