Published June 28, 2016 | Version v1.0
Dataset Open

Input files and dataset for CD3CN+F Reaction sampling in CHARMM

Creators

  • 1. University Of Bristol

Description

The input files and resulting trajectory data for the CD3CN application described in:

Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamics, by O'Connor et al.

Files

bxd_cd3cn.zip

Files (1.5 GB)

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md5:3550c21993fcb99ff2a706a71f89f679
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Additional details

Related works

Is supplement to
10.1039/C6FD00138F (DOI)