Exequiel P
Results
2
issues of
Exequiel P
**Is your feature request related to a problem? Please describe.** Is it possible to have a generalized restraint or some kind of center of mass restraint on xtb? **Describe the...
From what I understand in the MTD-entropy mode, dihedral angles are used as the geometric descriptors to get bias and seed structures throughout the run. Is there a way to...