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Knowledgebase Home > FlexX > Chemical Issues > Charges | Glossary | Favorites | Support Knowledgebase Home | Glossary | Favorites | Support
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There were 2 questions found in this category:
  1. questionDelocalisation of formal charges
    Release 3 In Release 3, you can edit how ligands are initialized using the Ligands&Libraries dialog. After loading an input file, there is an icon which looks like a pencil. Click this to modify all initialization including the charges.At the commandline (flexx --commandline) you can still acc ...

  2. questionWhy does FlexS not produce any solutions in some cases?
    There is a volume overlap threshold which prevents FlexS from generating superposition solutions, where the test ligand extends too far away from the reference ligand. You can influence this parameter with: FLEXS> set VOLUME_OVERLAP_TH

Last modified Thursday, 09. Feb 2012 03:45 CET by WebMaster