Den 2019-05-13 kl. 18:42, skrev Eiso AB:
Hi again,
one more piece of info. If I move the subset of restraints that are
intra-protein into a separate
[ distance_restraints ] section just after inclusion of the ligand topology
and run that , the dist.rest energies
and violation start appearing in
Hi again,
one more piece of info. If I move the subset of restraints that are
intra-protein into a separate
[ distance_restraints ] section just after inclusion of the ligand topology
and run that , the dist.rest energies
and violation start appearing in the log file - so the dist. rest. section
Hi,
I've setup an mdrun with [ distance restraints ] but the restraints don't
seem to have any effect on the simulation, so I'm wondering if there's
anything i need to do to switch them on that I missed.
gmx disre or gmx nmr doesn't give any info about restraints.
and the .log file doesn't show
