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Title: GitHub - Amber-MD/cpptraj: Biomolecular simulation trajectory/data analysis.

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Description: Biomolecular simulation trajectory/data analysis. Contribute to Amber-MD/cpptraj development by creating an account on GitHub.

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Daniel R. Roe and Thomas E. Cheatham, III, "PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data". J. Chem. Theory Comput., 2013, 9 (7), pp 3084-3095http://pubs.acs.org/doi/abs/10.1021/ct400341p
Daniel R. Roe and Thomas E. Cheatham, III, "Parallelization of CPPTRAJ enables large scale analysis of molecular dynamics trajectory data". J. Comp. Chem., 2018, DOI: 10.1002/jcc25382https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.25382
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