Release notes

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

  • Improved SILCS halogen probe support

  • CGENFF program and parameter 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.