<commit_before>numRounds = 2
numStepsPerRound = 20
numStepsPerWrite = 2
outputRootPath = data/
kcentersRmsdIndicesFile = data/AtomIndices.dat
kcentersRmsdCutoff = 0.005
openmmPlatform = OpenCL<commit_msg>added comments to config file<commit_after># number of adaptive sampling round
numRounds = 3

# the number of MD steps in each round, between clusterings
numStepsPerRound = 5

# trajectory save frequency, in steps
numStepsPerWrite = 1

# where should the data be saved? each node will save a single trajectory/
# if relative, the  path is resolved relative to the current directory when
# the binary is executed
outputRootPath = data/

# path to the file listing the zero-based indices of the atoms to use in
# the rmsd computation (for clustering). this path is resolved relative to
# the current directory when the binary is executed
kcentersRmsdIndicesFile = data/AtomIndices.dat

# the clustering cutoff. this sets the number of states that are determined
# in each step. it is in units of nanometers
kcentersRmsdCutoff = 0.005

# what OpenMM platform (CUDA, OpenCL, Reference, etc) to use
openmmPlatform = Reference
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