GROMACS development

12/01/2017

05:47 PM GROMACS Bug #2311: NVML compilation issues

OK, thank you. I will ask our adminstrator to upgrade the drivers.
Jochen

01:29 PM GROMACS Bug #2311: NVML compilation issues

Hi,
nvidia-smi says:
NVIDIA-SMI 375.66 Driver Version: 375.66
Is this insufficient for Cuda ...

01:24 PM GROMACS Bug #2311: NVML compilation issues

Update:
With -DGMX_USE_NVML=OFF, Gromacs 2018-beta1 compiles fine with Cuda 9 and gcc 6.3, but mdrun does not find...

12:41 PM GROMACS Bug #2311: NVML compilation issues

Gromacs 2018 beta1,
on a Scientific Linux, 12-core Xeon, GTX 1080, differnet gcc compiliers, linking stops with:
...

09/28/2016

11:21 PM GROMACS Revision a177da89: Fixed bug in gmx wham for reading pullx files.

Because the order of columns in the pullx files has changed recently, gmx wham
did not pick the reaction coordinate f...

08/25/2016

05:58 PM GROMACS Revision 3f6aff77: Fixed bug in gmx insert-molecules.

With option -ip, and if all trials were unsuccessful, a molecule was
eventually incorrectly placed at 0/0/0 due to a ...

07/08/2016

04:04 PM GROMACS Revision 9aef7701: Updated g_wham for the new pull setup

This bring g_wham up to date with the new pull setup where the pull
type and geometry can now be set per coordinate a...

05/12/2015

02:06 PM GROMACS Revision c5418567: OpenMP parallelization of g_wham

The inner loops of g_wham now allow OpenMP parallelization.
The computed PMFs are identical up to 5 digits at differe...

01/09/2014

08:58 PM GROMACS Revision a9f0dd85: Fixed non-working flat-bottom posres code.

Change-Id: I905ba495981370bd9346909a707a61e10a852907

10/02/2013

03:13 PM GROMACS Feature #1346: COM pulling increased flexibility and clarification

We would be happy if multiple reference groups would be possible. Such that for each pull group, an mdp options speci...