%0 Journal Article
%T Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment.
%A Gogal RA
%A Nessler AJ
%A Thiel AC
%A Bernabe HV
%A Corrigan Grove RA
%A Cousineau LM
%A Litman JM
%A Miller JM
%A Qi G
%A Speranza MJ
%A Tollefson MR
%A Fenn TD
%A Michaelson JJ
%A Okada O
%A Piquemal JP
%A Ponder JW
%A Shen J
%A Smith RJH
%A Yang W
%A Ren P
%A Schnieders MJ
%J J Chem Phys
%V 161
%N 1
%D 2024 Jul 7
%M 38958156
%F 4.304
%R 10.1063/5.0214652
%X 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.