| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6877740 | Journal of Molecular Graphics and Modelling | 2014 | 7 Pages |
Abstract
- The MDWiZ platform for the one-click, automated translation of molecular dynamics simulation is presented.
- MDWiZ version 1.0 allows conversions from GROMACS to LAMMPS independently of the force field used and simulation set up with a 10â9Â kJÂ molâ1 internal numerical accuracy for energies.
- A rigorous validation on a set of molecular systems with complementary chemical topologies is presented.
- MDWiZ version 1.0 is freely accessible as a web portal.
- The MDWiZ platform is being extended to other software engines and force fields to automate format conversion and aid the accurate comparison of alternative simulation protocols.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Victor H. Rusu, Vitor A.C. Horta, Bruno A.C. Horta, Roberto D. Lins, Riccardo Baron,