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Software

cosmo_psi4

Description: 

scosmo implicit solvation reference implementation as a psi4 plugin

Author(s): 
T.J. Giese, Darrin M. York
License: 
LGPL
Citation: 
T.J. Giese, E.R. Kuechler, D.M. York, "Implementation of the smooth conductor-like solvation model"

tdbsc

Description: 

Implementation of a sugar pucker correction via 2d B-spline interpolation of pretabulated data

Author(s): 
T.J. Giese, Darrin M. York
License: 
MIT
Citation: 
M. Huang, T. J. Giese, T.-S. Lee and D. M. York, "Improvement of DNA and RNA sugar pucker profiles from semiempirical quantum methods", J. Chem. Theory Comput., (2014) 10, 1538-1545

vFEP

Description: 

Used to obtain a free energy profile from a set of umbrella sampling simulations

Author(s): 
T.S. Lee, Darrin M. York
License: 
GPL
Citation: 
Lee, T.S., Radak, B..K.; Pabis A.; York, D. M., “A New Maximum Likelihood Approach for Free Energy Profile Construction from Molecular Simulations”, J. Chem. Theory Comput. 2013, 9:153