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Copy file name to clipboardExpand all lines: README.md
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## Script A - Coarse Grainer
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###### **A1. Description**
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Converts an atomistic simulation to a coarse grained one using SDK coarse graining mapping. Pre-existing mappings are provided for the fundamental amino acids and DNA, however the mapping blueprint is designed to be highly customizable for indivudal expansion.
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Converts an atomistic simulation to a coarse grained one. Pre-existing SDK mappings are provided for the fundamental amino acids and DNA nucleic acids + backbone. However, the mapping blueprint is designed to be highly customizable for indivudal expansion meaning any simulation can be corase grained in accordance to user-specified input.
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###### **A2. Input Files**
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+`topology`: Atomistic topology file
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## Script B - Parameterizer
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###### **B1. Description**
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Measures all bond lengths, angle measures, and dihedral angles between coarse grain beads. Can be configured to run computations in parallel on multiple CPUs.
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Measures all bonds, angles, and dihedrals between coarse grain beads. Can be configured to run computations in parallel on multiple CPUs.
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###### **B2. Input Files**
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+`topology`: Coarse grained topology file (MUST specify bond connections between CG beads, directly using output from script A recommended)
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+`topology`: Coarse grained topology file (MUST specify bond connections between CG beads, this is automatically garunteed when directly using output from script A)
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+`trajectory`: Coarse grained trajectory file
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###### **B3. Input Parameters**
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###### **B4. Output**
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+**measurement data** files: Outputs a dat file containing the measured length/angle for all bonds/angles/dihedrals in `amino_acid_molds` across every observed frame. Each file is named by joining the names of its component beads.
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+**NOTE**: Units for length are Armstrongs; units for angles are degrees
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