|GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.|
It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.
GROMACS supports all the usual algorithms you expect from a modern molecular dynamics implementation (check the online reference or manual for details).
hg clone https://toolshed.g2.bx.psu.edu/repos/chemteam/gmx_energy
|Name||Description||Version||Minimum Galaxy Version|
|from an energy (EDR) file||2019.1.4||16.01|