Published June 28, 2016
| Version v1.0
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Input files and dataset for CD3CN+F Reaction sampling in CHARMM
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)
Name | Size | Download all |
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md5:3550c21993fcb99ff2a706a71f89f679
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Additional details
Related works
- Is supplement to
- 10.1039/C6FD00138F (DOI)