G96 format based reporter for OpenMM
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 .
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))See folder examples/.
BSD-2-Clause license
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