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Updated: Jun 22, 2025

Microcrystallography of Protein Crystals and In Cellulo Diffraction
Published on: July 21, 2017
Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment
Rose A Gogal1, Aaron J Nessler1, Andrew C Thiel1
1Roy J. Carver Department of Biomedical Engineering, University of Iowa, Iowa City, Iowa 52242, USA.
Abstract:
Force Field X (FFX) is an open-source software package for atomic resolution modeling of genetic variants and organic crystals that leverages advanced potential energy functions and experimental data. FFX currently consists of nine modular packages with novel algorithms that include global optimization via a many-body expansion, acid-base chemistry using polarizable constant-pH molecular dynamics, estimation of free energy differences, generalized Kirkwood implicit solvent models, and many more. Applications of FFX focus on the use and development of a crystal structure prediction pipeline, biomolecular structure refinement against experimental datasets, and estimation of the thermodynamic effects of genetic variants on both proteins and nucleic acids. The use of Parallel Java and OpenMM combines to offer shared memory, message passing, and graphics processing unit parallelization for high performance simulations. Overall, the FFX platform serves as a computational microscope to study systems ranging from organic crystals to solvated biomolecular systems.
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