SI: MD and QM/MM data for publication "Ammonium complexes of orthoester cryptands are inherently dynamic and adaptive"
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Suporting MD and QM/MM setup data and analysis for "Ammonium complexes of orthoester cryptands are inherently dynamic and adaptive"<br>- MD-QMMM-InputStructuresandTopologies:containing all topologies (*.top), starting coordinates (*.crd), toplogy creation files ([xleap].in), and structures including atomic point charges (*.mol) for all simulations<br>- MDcontainingtruncated trajectories (.nc), ptraj analysis files: average structures (.pdb), rmsd, rmsf, hbonding, energetic analysis files<br>- umbrellacontaining truncated trajectories, output, and analysis files (wham etc) for umbrella sampling <br>- QMMMumbrellacontaining truncated trajectories, output, and analysis files (wham etc) for QM/MM umbrella sampling<br>
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figshare创建时间：
2019-02-16
