will Jaguar enough for NAMD partial charge?

From: Albert (mailmd2011_at_gmail.com)
Date: Tue Mar 20 2012 - 02:18:54 CDT


  I am going to calculate the ligand partial charge with Jaguar 'Atomic
electronstatic potential charges (ESP)' ? This methods can 'Fit ESP to Atom
centers or Atom +bond midpoints'. I am wondering will such calculation on
ligands capable with NAMD CHARMM 36 FF?

thank you very much

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