openmm-g96-reporter

G96 format based reporter for OpenMM

Installation

Pip

$ pip install git+https://github.com/mizu-bai/openmm-g96-reporter

From source

$ git clone https://github.com/mizu-bai/openmm-g96-reporter.git
$ cd openmm-g96-reporter
$ pip install .

Usage

G96Reporter

from g96reporter import G96Reporter

simulation.reporters.append(G96Reporter("traj.g96", 1000))

Then the traj.g96 trajectory can be converted to trr and xtc format:

$ gmx trjconv -f traj.g96 -o traj.trr
$ gmx trjconv -f traj.g96 -o traj.xtc

G96RPMDReporter

from g96reporter import G96Reporter, G96RPMDReporter

simulation.reporters.append(G96Reporter("traj_centroid.g96", 100))
simulation.reporters.append(G96RPMDReporter("traj_bead.g96", 100))

Example

See folder examples/.

License

BSD-2-Clause license