blundell / Arpeggio / issues / #5 - Allow selection of atoms to calculate contacts for — Bitbucket

Issue #5 resolved

Harry Jubb created an issue 2014-02-26

E.g. only for a binding site.

Can add an explicit "ligand selection" option which calculates for the "ligand" and all atoms within e.g. 6.0 Angstroms of the "ligand".

Comments (3)

Harry Jubb reporter
- marked as critical
- 2014-02-26T17:13:21+00:00
Harry Jubb reporter
- edited description
- 2014-02-26T17:17:48+00:00
Harry Jubb reporter
- changed status to resolved
Added ability to calculate interactions for only a selection and it's nearby (6.0 Angstrom) atoms and surrounding waters. Fixed a bug in water mediated hbond calculation. Resolves issue #5.

→ <<cset 04f4f86e80e8>>
- 2014-02-26T20:56:17+00:00
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Assignee: Harry Jubb

Type: enhancement

Priority: critical

Status: resolved

Votes: 0

Watchers: 1

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