GROMACS development

09/25/2019

06:03 AM GROMACS Bug #3107 (Closed): editconf not updating atom names correctly

If you select a subset of atoms using editconf, atom names are not correctly propagated into the output coordinate fi...

06/18/2019

11:50 PM GROMACS Feature #2984 (New): More Extensive Selections Examples

The method of selection with GROMACS tools is powerful and flexible http://manual.gromacs.org/documentation/current/o...

05/14/2019

02:34 AM GROMACS Bug #2951 (Closed): Core dump with gmx rdf with some selections

When running some selections with gmx rdf 2019.2 get:
'Segmentation fault (core dumped)'
Exact same files and com...

11/07/2017

12:31 AM GROMACS Feature #2289 (New): gmx spatial add ability to perform over multiple reference structures

In version 4.0.7, I think it was, there was the ability to generate SDFs over multiple molecules / reference structur...

10/04/2017

12:32 AM GROMACS Bug #2260 (Closed): grompp running out of memory when excluded bonded neighbours is large

Want to be able to exclude intramolecular contributions to RDFs for long linear molecules (38 united atoms long). Wh...

10/07/2014

04:38 AM GROMACS Feature #1619 (Closed): gangle add x and y axis to second vector group options

Currently the second vector group that can calculate the angle with only includes the z axis. Would be very handy if...

09/22/2014

07:25 AM GROMACS Feature #1602 (New): gmx order S per slice along all 3 axes

Not really sure if this fits in with this package or not, but fact it generates Sx, Sy and Sz as overall average it p...