LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields - Archive ouverte HAL Access content directly
Journal Articles Journal of Computational Chemistry Year : 2016

LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields

Abstract

We introduce an initial implementation of the LICHEM software package. LICHEM can interface with Gaussian, PSI4, NWChem, TINKER, and TINKER–HP to enable QM/MM calculations using multipolar/polarizable force fields. LICHEM extracts forces and energies from unmodified QM and MM software packages to perform geometry optimizations, single-point energy calculations, or Monte Carlo simulations. When the QM and MM regions are connected by covalent bonds, the pseudo-bond approach is employed to smoothly transition between the QM region and the polarizable force field. A series of water clusters and small peptides have been employed to test our initial implementation. The results obtained from these test systems show the capabilities of the new software and highlight the importance of including explicit polarization.

Dates and versions

hal-01287204 , version 1 (12-03-2016)

Identifiers

Cite

E. G. Kratz, L. Lagardere, F. Lipparini, J.-P. Piquemal, G. A. Cisneros. LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields. Journal of Computational Chemistry, 2016, ⟨10.1002/jcc.24295⟩. ⟨hal-01287204⟩
119 View
0 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More