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add pitorsions to tinker2lmp.py

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This commit is contained in:
Steve Plimpton
2022-03-04 13:52:04 -07:00
parent 4deeb15043
commit 85d4312703
2 changed files with 189 additions and 45 deletions
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13
tools/tinker/data.py
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@ -351,20 +351,25 @@ class data:
# data file keywords, both header and main sections
hkeywords = ["atoms","ellipsoids","lines","triangles","bodies",
"bonds","angles","dihedrals","impropers",
"bonds","angles","dihedrals","impropers","pitorsions",
"atom types","bond types","angle types","dihedral types",
"improper types","xlo xhi","ylo yhi","zlo zhi","xy xz yz"]
"improper types","pitorsion types",
"xlo xhi","ylo yhi","zlo zhi","xy xz yz"]
skeywords = [["Masses","atom types"],
["Atoms","atoms"],["Ellipsoids","ellipsoids"],
["Lines","lines"],["Triangles","triangles"],["Bodies","bodies"],
["Bonds","bonds"],
["Angles","angles"],["Dihedrals","dihedrals"],
["Impropers","impropers"],["Velocities","atoms"],
["Angles","angles"],
["Dihedrals","dihedrals"],
["Impropers","impropers"],
["PiTorsions","pitorsions"],
["Velocities","atoms"],
["Pair Coeffs","atom types"],
["Bond Coeffs","bond types"],["Angle Coeffs","angle types"],
["Dihedral Coeffs","dihedral types"],
["Improper Coeffs","improper types"],
["PiTorsion Coeffs","pitorsion types"],
["BondBond Coeffs","angle types"],
["BondAngle Coeffs","angle types"],
["MiddleBondTorsion Coeffs","dihedral types"],