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@m3g m3g released this 10 Jan 11:07
· 181 commits to master since this release
  • Changed version file to 17.010
  • changed maxfunc and maxcg, to speed up calculations
  • fixed checking of missing atoms
  • additional checking of reactivity of linktypes
  • added kvdw input option
  • added kvdwini to remove overlaps
  • added relaxation of path to remove remaining overlaps
  • set kvdw to 10. and setskip to falst for CB, commented atom checking because of bug
  • changed code order in setskip - inconsequential