Eric Chen

icon company Graduate Center, City University of New York icon location New York City icon location Computer-Aided Drug Discovery

Results 2 comments of Eric Chen

GIST: reference to bulk and column names

Hi, Dan is correct that all Eww-dens, Esw-dens are not normalized. They represent the water-water / solute-water energy density in each voxel. The Eww-norm-unref or Eww-norm are the water-water energy...

GIST: reference to bulk and column names

Hi Debarati, The GIST in CPPTRAJ only works for water models. However, the Liedl group recently introduced an extended GIST ( https://pubs.acs.org/doi/abs/10.1021/acs.jcim.0c00289) that can handle chloroform. Hope this helps. Best,...