GROMACS development

03/30/2019

07:03 AM GROMACS Feature #2910: Mixed scaling for 1-4 interactions

Do you mean this version by 'latest' https://pypi.org/project/acpype/

03/28/2019

07:33 PM GROMACS Feature #2910 (New): Mixed scaling for 1-4 interactions

Hi!
Some forcefield like Glycam uses fudgeQQ and fudgeLJ as 1.0. However this forcefield supposed to be compatible...

01/11/2019

09:23 PM GROMACS Bug #2827 (Closed): gmx tune_pme segfaults while trying to run benchmark

Hi!
I'm trying to run gmx tune_pme using 2019 release and seems it segfaults
I'm running it through slurm
<...

11/05/2018

02:25 PM GROMACS Revision 6c2eb228: Disable -Wno-missing-prototypes

The warning is valid for C++
The -Wno-missing-prototypes flag is valid for C++ files with clang,
but not with other ...

10/23/2018

01:38 PM GROMACS Bug #2707 (New): Installed OpenCL files include clh file from gpu_utils directory

Hi!
Seems install target br0ken for opencl. Gromacs was installed on gentoo with amd-opencl-pro for opencl
PP t...

10/09/2018

03:20 PM GROMACS Task #2658: Secondary structure assignment via DSSP as native gromacs code

Hi!
Does someone already working on native dssp code?

08/26/2018

02:10 AM GROMACS Revision a5d9f399: Add basic operations for gmx::BasicVector<>

1. Overload +,-,+=,-= operations for BasicVector
2. Add class methods for dot,cross products, scale, unitv, length,
...

06/28/2018

10:06 PM GROMACS Task #2442: Port gmx saxs and gmx sans to c++

I have some implementation of
4. Ability to calculate excess scattering by subtracting a solvent scattering curve (t...

12/05/2017

12:08 AM GROMACS Revision c23d666e: Fix build with cmake 3.10 on Linux

Without this fix cmake will fail with at least on Gentoo
Change-Id: Ie04c2e5f5884f05c3648fed7289157e73fd8d81f
Signed...

01/11/2017

02:50 PM Support Platforms Feature #2099: sharing accounts/credentials

Well, there is some simple way (at least how its done in gentoo linux):
Account info storred in file encrypted wit...