[Bug 204341] [patch update] biology/molden 5.0.7 -> 5.4

bugzilla-noreply at freebsd.org bugzilla-noreply at freebsd.org
Fri Nov 6 19:42:22 UTC 2015


https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=204341

            Bug ID: 204341
           Summary: [patch update] biology/molden 5.0.7 -> 5.4
           Product: Ports & Packages
           Version: Latest
          Hardware: Any
                OS: Any
            Status: New
          Severity: Affects Only Me
          Priority: ---
         Component: Individual Port(s)
          Assignee: freebsd-ports-bugs at FreeBSD.org
          Reporter: pi at FreeBSD.org

Created attachment 162857
  --> https://bugs.freebsd.org/bugzilla/attachment.cgi?id=162857&action=edit
patch

Changes:
- Missing hydrogens atoms of HETATM molecules (pdb files) are stored locally.
- Pdb files can now be clipped. 
- Fixes missing residues. Introduces an alternative way of generating rotamers,
  without using z-matrices. This potentially a faster algorithm.
- Supports Movie making through avconv/ffmpeg.
- calculates the Electron Localization Function (ELF).
- Updated code of ambfor/ambmd to speed up optimisations/MD of proteins
  solvated in water (Jan, 2014).

test-builds @work, needs some users that can test the application itself.

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