ADL: Is there any down side to including a large number of atom types?

Steven Herron sherron_AAC at yahoo.com
Thu Sep 10 14:51:36 PDT 2015


Dear Autodock community,

Is there any down side (other than computational time) for using 
additional atom types to make the docking grid files?  I want to dock a 
large number of compounds, they are composed of different atom types.  
Some have Cl, F, P, S, or Br in addition to C, H, O, and N.  Is there 
any reason to not make the gird maps for all of these types once and 
then run the docking program for each compound?

Steven Herron



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