** File description **
inputs_struct/ contains CHARMM input scripts and related structure files.
toppar/ contains CHARMM topology and parameter files, phmd parameter file, GBSW input radii

** State of the data **
raw

** Software used to create the data **
CHARMM molecular dynamics package version c37a2

** Software required to use the data **
CHARMM molecular dynamics package version c37a2

** Licensing and any terms or conditions of use **
Free

** Funding source and grant number **
NIH R01GM098818 (PI: Shen)
NSF MCB1305560 (PI: Shen)

** Contact information **
Jana Shen
Department of Pharmaceutical Sciences
University of Maryland School of Pharmacy
Baltimore, MD 21201
jshen@rx.umaryland.edu
