General

Profile

Johannes Wagner

Issues

Activity

12/02/2017

02:39 PM GROMACS Task #2320 (Closed): documentation of gmx rmsf
the documentation says:...

09/07/2017

04:17 PM GROMACS Bug #2237: posres grompp run requires restraints.gro file
Berk Hess wrote:
> I changed this on purpose. I assume the error message told you you can supply the same file for -...

08/25/2017

08:42 PM GROMACS Bug #2237 (Closed): posres grompp run requires restraints.gro file
if running grompp on the latest 2017 git master for a position restraint run, it throws an error that restraints.gro ...

05/03/2017

03:20 PM GROMACS Bug #2150: fftw SIMD compile flags vanished with 2016.3
Has to be opened again. On linux it is fixed as far as I can tell (Fedora25), but compiling on macOS 10.12.4 with hom...

04/03/2017

03:31 PM GROMACS Bug #2150 (Closed): fftw SIMD compile flags vanished with 2016.3
Since the last point release 2016.3, cmake .. -DGMX_BUILD_OWN_FFTW=ON does not issue any SIMD compile flags to cmake ...

07/12/2014

08:09 PM GROMACS Bug #1561: multiple xtc-groups: only first group written out in .xtc file
sorry, title is a bit misleading. both groups are written out. but the second group is not properly written out...
08:06 PM GROMACS Bug #1561 (Closed): multiple xtc-groups: only first group written out in .xtc file
I specified 2 xtc-groups, protein and ion and grompp'd without index file. The resulting .xtc trajectory gets loaded ...

Also available in: Atom