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Flexres and modpairs
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@diogomart diogomart released this 11 May 00:57
v1.4
c48caa7

New features:

  • flexible sidechains (multiple)
  • derive new atom types from existing atom types
  • modify interactions for specific pairs of atom types (similar functionality as intnbp_r_eps from autodock4)
  • default options are optimized for a reasonable compromise between search effort and convergence, the most important being autostop, which is enabled by default
  • import parameter file from autodock4 (DPF file)
  • enumeration of ligand-receptor contacts by type of interaction (based on atom types), making it easy to automate post-docking analysis
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