Combining configurational energies and forces for molecular force field optimization
[1];
[2];
[3]
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division, Joint Inst. for Computational Sciences
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Material Sciences; Vanderbilt Univ., Nashville, TN (United States). Dept. of Chemical and Biomolecular Engineering
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Material Sciences, Computer Science and Mathematics Division
While quantum chemical simulations have been increasingly used as an invaluable source of information for atomistic model development, the high computational expenses typically associated with these techniques often limit thorough sampling of the systems of interest. It is therefore of great practical importance to use all available information as efficiently as possible, and in a way that allows for consistent addition of constraints that may be provided by macroscopic experiments. Here we propose a simple approach that combines information from configurational energies and forces generated in a molecular dynamics simulation to increase the effective number of samples. Subsequently, this information is used to optimize a molecular force field by minimizing the statistical distance similarity metric. We illustrate the methodology on an example of a trajectory of configurations generated in equilibrium molecular dynamics simulations of argon and water and compare the results with those based on the force matching method.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1399375
- Alternate ID(s):
- OSTI ID: 1372121
- Journal Information:
- Journal of Chemical Physics, Vol. 147, Issue 16; ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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