| commit | 44aba2358082da9bc125c9f4bbf6e26d228555ec | |
| author | Paul Bauer <paul.bauer.q@gmail.com> | |
| Thu, 5 Nov 2020 16:18:24 +0000 (5 16:18 +0000) | ||
| committer | Paul Bauer <paul.bauer.q@gmail.com> | |
| Thu, 5 Nov 2020 16:18:24 +0000 (5 16:18 +0000) | ||
| tree | 306c8237314659887829d3c45b961866159b201f | treesnapshot (tar.gz zip) |
| parent | c946ef0722206315c48fe7924e0e2a01abfd708d | commitdiff |
Allow pdb2gmx to handle cyclic molecules
This has been a long outstanding issue with the code not being able to
do this.
Cyclic molecules are detected by checking if chain ends are within bonding
distance from each other. This does not detect cyclic molecules over PBC
boundaries.
Initial patch proposed by Boris Timofeev.
Resolves #3571
Change-Id: Ic25e46a12fef5fb46748dc0497f469b5834d4886
This has been a long outstanding issue with the code not being able to
do this.
Cyclic molecules are detected by checking if chain ends are within bonding
distance from each other. This does not detect cyclic molecules over PBC
boundaries.
Initial patch proposed by Boris Timofeev.
Resolves #3571
Change-Id: Ic25e46a12fef5fb46748dc0497f469b5834d4886
19 files changed: