Computational Modeling and Simulations
Nikolay Simakov 

ParamIT: a Toolset for Molecular Mechanical Force Field Parameterization
within the CHARMM/CGenFF Protocol

Add Water Interface

ParamIT is a toolkit aiding the development of molecular mechanical force fields within the CHARMM/CGenFF protocol for small, drug-like, molecules. Given the massive variety of organic compounds, quite often the parameters for small organic molecule of interest are not present in existing molecular force fields thus are needed to be developed. To aid the parameterization ParamIT features several graphical plug-in to VMD and automatic fitters for charge and dihedral terms optimizations. To facilitate the automatic fitting procedures several computationally demanding routines were implemented in C with OpenMP parallelization.

More information on ParamIT toolkit can be found at the project web-site: ParamIT have been released and can be download from its web-site. Little bit more details can be also seen on ParamIT section of Dr. Troy Wymore Group web-site.