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add 3 torsion moves
1 parent b7d139c commit bd35153

4 files changed

Lines changed: 1470 additions & 108 deletions

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blues/formats.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,7 @@
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import json
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import logging
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import subprocess
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import mdtraj.version
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import mdtraj._version
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import netCDF4 as nc
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import numpy as np
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import parmed
@@ -406,7 +406,7 @@ def _initialize_headers(self, n_atoms, title, parameters, set_environment, set_c
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self._handle.root._v_attrs.conventions = str('Pande')
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self._handle.root._v_attrs.conventionVersion = str('1.1')
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self._handle.root._v_attrs.program = str('MDTraj')
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self._handle.root._v_attrs.programVersion = str(mdtraj.version.full_version)
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self._handle.root._v_attrs.programVersion = str(mdtraj.__version__)
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self._handle.root._v_attrs.method = str('BLUES')
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self._handle.root._v_attrs.methodVersion = str(blues.__version__)
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self._handle.root._v_attrs.reference = str('DOI: 10.1021/acs.jpcb.7b11820')

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