We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics.
Nov 2, 2024 · PDF | On May 1, 2015, Changru Ma and others published QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS | Find, ...
QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS · Changru Ma, L. Martin-Samos, +2 authors. S. Piccinin · Published in Computer Physics… 1 ...
We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that ...
QMMMW: A wrapper for QM/MM simulations with QUANTUM ESPRESSO and LAMMPS ; Year of Publication, 2015 ; Authors, Ma, C, Martin-Samos, L, Fabris, S, Laio, A, ...
We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that ...
Aug 26, 2018 · QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS. Article · May 2015. Changru Ma ; DFT calculations with Quantum ESPRESSO.
Nov 20, 2017 · I would like to use lammps to perform QMMM calculations using our own QM-MM interface. In order to do that, we need lammps to handle external charges.
Missing: QMMMW: wrapper
QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS. Comput. Phys. Commun. 195: 191-198 (2015). [+][–]. Coauthor network. maximize. Note ...
QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS. Tersimpan di: Main Author: CPC, Mendeley. Other Authors: Ma, Changru, Martin-Samos, ...