Gro2LAM Software
About
Atomistic simulations have progressively attracted attention in the study of physical-chemical properties of innovative nanomaterials. LAMMPS and GROMACS are currently the most widespread open-source software for molecular dynamics simulations thanks to their good flexibility, numerous functionalities and responsive community support. Nevertheless, the very different formats adopted for input and output files are limiting the possibility to transfer GROMACS simulations to LAMMPS. Gro2LAM software is a modular and open-source Python 2.7 code for rapidly translating input files and parameters from GROMACS to LAMMPS format.
Feature
Key features of Gro2LAM software include:
- GUI based, no extra scripting abilities are needed
- Converts geometry and force field, so the user must provide both as gro and top-ipt bundle
- Has a basic LAMMPS scripting helper, in which is possible to choose NVE-NVT-NPT-M(MM) and restrain pre-detected groups or user created
- For fast trying, also allows to launch LAMMPS (if it is installed) to try the generated files
Download
Gro2LAM is distributed as a free software under the terms of the GPL. The current version for Linux operating system can be downloaded from this link.
Citation
The preferred way to cite Gro2LAM software is:
Chávez Thielemann, H., Chávez Thielemann, H., Cardellini, A., Fasano, M., Bergamasco, L., Alberghini, M., Ciorra, G., … Asinari, P. (2019). From GROMACS to LAMMPS: GRO2LAM. Journal of Molecular Modeling, 25(6). doi:10.1007/s00894-019-4011-x.