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Biotype
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The Biotype command prints a lookup table from PDB atom names to force field atom
types.
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Cart2Frac
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The Cart2Frac command converts Cartesian coordinates to fractional coordinates. |
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ChainBreaks
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The ChainBreaks command fixes chain breaks in a PDB file. |
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ImportCIF
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The ImportCIF command converts a CIF file to an XYZ file (including atom types) or a PDB. |
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Fasta
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The Fasta command outputs a sub-sequence from a FASTA file. |
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Frac2Cart
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The Frac2Cart command converts fractional coordinates to Cartesian coordinates. |
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MoveIntoUnitCell
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The MoveIntoUnitCell command moves the center of mass of each molecule into the unit
cell.
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PrepareSpaceGroups
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The PrepareSpaceGroups command creates sub-directories for the selected space
groups.
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SaveAsP1
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The SaveAsP1 command generates a P1 unit cell from an asymmetric unit. |
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SaveAsPDB
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The SaveAsPDB command converts and input XYZ file to PDB format. |
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SaveAsXYZ
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The SaveAsXYZ command converts an input PDB file to XYZ format. |
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SaveRotamers
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The SaveRotamers command saves out rotamers. |
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XYZtoQE
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The XYZtoQE command creates Quantum Espresso input files based on an XYZ file. |
