Release Notes ============= Version 2018.2 -------------- This version includes the following new features: * A new graphical user interface capable of preparing and launching SILCS, SILCS-MC, and SSFEP jobs on remote computing clusters and analyzing and visualizing the job outputs * A new CGenFF Parameter Optimizer with functionality for dihedral parameter fitting as well as bug fixes and stability improvements. Version 2018.1 -------------- This version includes the following new features: * A new graphical user interface capable of preparing and launching SILCS, SILCS-MC, and SSFEP jobs on remote computing clusters and analyzing and visualizing the job outputs (early access) * Improved GPCR and other transmembrane protein support for SILCS * Improved GPCR and other transmembrane protein support for SSFEP * CGenFF program and parameters are updated to version 2.2.0 CGenFF program version 2.2.0 extends support to a large variety of drug-like molecules to be used routinely in Computer-Aided Drug design projects. Specifically, 1) it improves treatment of halogen bonds by introducing lone-pairs onto the halogen atoms of aromatic systems. 2) Support is extended to four-membered oxetane, glycolruril, and S-P bond found in GTP-gamma like molecules. 3) Improved predictions with partial charge distributions around ammonium ions and primary amines. * A new CGenFF Parameter Optimizer with functionality for dihedral parameter fitting (early access) as well as bug fixes and stability improvements. Version 2017.2 -------------- This version includes the following new features: * GPCR support for SILCS * GPCR support for SSFEP * CGENFF program and parameter are updated to version 2.1.0 Version 2.1.0 of the CGenFF program extends support to S-P bond found in the GTP-gamma like molecules. Bonded parameters and charge-distribution along the S-P bond were modeled using the CHARMM nucleic acid force-field patches for mono- and di-thio substitutions (toppar_all36_na_reactive_rna.str). Three new atom-types have been added to the CGenFF force-field : SG2P1, SG2P2 to support the mono- and di-thio substitutions, along with OG2S1 to model the terminal oxygen connected to the S-P bond. This version also includes several bug fixes and stability improvements. Version 2017.1 -------------- This version is the initial release. This version includes the following packages: * SILCS command line interface * SILCS-MC command line interface * SSFEP command line interface * CGENFF program and parameter version 2.0.0 Version 2.0.0 is the second release of CGenFF program, extending support to a larger variety of drug-like molecules to be used routinely in Computer-Aided Drug design projects. Specifically, it improves treatment of halogen bonds, by introducing lone-pairs onto the halogen atoms of aromatic systems. Additionally, support is now extended to four-membered oxetane and glycoluril moieties. This is driven largely by improvements in the newly released version 4.0 of CGenFF force field.