pele.angleaxis._otp_cluster

pele.angleaxis._otp_cluster.make_otp()

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def make_otp():

this constructs a single OTP molecule

class pele.angleaxis._otp_cluster.OTPCluster

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class OTPCluster(RBSystem):

This will build a system class for an OTP (Ortho Ter Phenyl) cluster

OTP is a very simple rigid body molecule defined as 3 Lennard-Jones particles connected in a rigid isocolese triangle

OTPCluster.setup_aatopology()

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def setup_aatopology(self):

this sets up the topology for the whole rigid body system

OTPCluster.setup_params()

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def setup_params(self, params):

set some system dependent parameters to imrprove algorithm performance

OTPCluster.get_potential()

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def get_potential(self):

construct the rigid body potential