Created attachment 162857 [details] 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.
Test-builds on 11-amd64, 10.2a+i, 9.3a are fine, waiting for some test-run-reports.
Comment on attachment 162857 [details] patch Un-maintained port, implicit approval
I asked the user from https://lists.freebsd.org/pipermail/freebsd-ports/2015-November/101012.html to test the updated port and wait for him to report back.
A commit references this bug: Author: pi Date: Mon Jan 18 19:32:37 UTC 2016 New revision: 406605 URL: https://svnweb.freebsd.org/changeset/ports/406605 Log: biology/molden: 5.0.7 -> 5.4 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). PR: 204341 Changes: head/biology/molden/Makefile head/biology/molden/distinfo head/biology/molden/files/patch-ambfor-makefile head/biology/molden/files/patch-surf-Makefile head/biology/molden/files/patch-surf-makefile