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cpptraj
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no topology
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+ Command Reference + +
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+ ⬡ Viewer +
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Ready
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CPPTRAJ SCRIPT
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+ Output Terminal + ● IDLE +
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+ CpptrajGPT — Molecular Dynamics Analysis Studio + Upload topology + trajectory files, write your script, click ▶ Run. + Use ⚙ in the header to set your Anthropic API key for the AI Agent. + ───────────────────────────────────────────────────────── + $ +
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Project Files
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📂
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Drop topology (.prmtop) &
trajectory (.nc, .dcd, .xtc) here
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+ Test Data + ready to use +
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+ Solvated protein · 30070 atoms · 9157 res · 10 frames · AMBER NetCDF +
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Mask Cheat Sheet
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+ :1Residue 1 + :1-100Residues 1–100 + :ALAAll alanines + @CAAll Cα atoms + @CA,C,N,OBackbone atoms + !:WATExclude water + :1-50&@CACα of res 1–50 + :LIG<:5.0Within 5 Å of LIG + @/CAll carbons +
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