gromacs 2018.2 "gmx rmsf -oq pdb" - Redmine #2575
Archive from user: Owen Vickery
In gromacs 2018.2 with the gmx rmsf tool the bfactors pdb outputted by the -oq flag columns are not correctly aligned, leading to gromacs, vmd and pymol misreading the file.
ATOM 8 HA MET A 0 62.005 67.280 72.658 1.00 55.76
ATOM 9 CB MET A 0 60.965 65.570 71.758 1.00 105.42
ATOM 10 HB1 MET A 0 60.015 65.420 71.218 1.00 146.94
ATOM 11 HB2 MET A 0 61.745 65.280 71.038 1.00 112.41
ATOM 12 CG MET A 0 61.015 64.580 72.968 1.00 133.49
ATOM 13 HG1 MET A 0 61.775 64.930 73.688 1.00 180.07
ATOM 14 HG2 MET A 0 60.095 64.710 73.578 1.00 184.69
ATOM 15 SD MET A 0 61.255 62.800 72.588 1.00 139.99
ATOM 16 1MCE MET A 0 59.915 61.570 71.878 1.00 233.45
(from redmine: issue id 2575, created on 2018-07-16 by gmxdefault, closed on 2018-08-06)
- Changesets:
- Revision c326c8db by Paul Bauer on 2018-07-30T09:42:15Z:
Fix bfactor output
The fix for the PQR file output caused the files containing bfactors to
be incorrectly written in this format due to a missing check that has
been added.
Fixes #2575
Change-Id: I35c3b99fee81db689df9564c3386edd85e26cbb2
- Uploads:
- bfac-2018-1.pdb 2018.1 bfactor
- bfac-2018-2.pdb 2018.2 bfactor
- pal-wt-pe.xtc
- pal-wt-pe.tpr