insilichem / gaudi

GaudiMM: A modular optimization platform for molecular design
http://gaudi.readthedocs.io
GNU Lesser General Public License v3.0
32 stars 14 forks source link

add: surrounding of rotamers is taken into account #14

Closed josan82 closed 4 years ago

josan82 commented 5 years ago

If there is some "Rotamers" gene/s, take into account the CB of its/their residues to decide the zone which is object of contacts/clashes evaluation. Now, the evaluated zone will be all the atoms at a distance <= radius from every atom of the probes and from the CB atoms of the rotamers residues.