GROMACS development

08/18/2018

03:34 AM GROMACS Feature #2615 (New): Switch to Python3

Currently, all python scripts in GROMACS are written in Python2. Python2 support ends 01/01/2020 (https://www.python....

04/04/2018

12:51 PM GROMACS Revision 8ee76066: Move checkNumberOfBondedInteractions

In task #1868, we will move the rerun functionality from do_md to
a separate function in a new file. As both do_md an...

12/21/2017

01:03 PM GROMACS Revision 05a53d08: Documentation and fixes for physical validation

Addresses #2349
Adds documentation for the physical validation suite in
docs/dev-manual/physical_validation.rst
As ...

12/13/2017

07:34 AM GROMACS Bug #2349: multiple issues with physical validation suite

Thank you for the report. I'm on it, should be able to address most points by tomorrow.
A question about the docum...

11/22/2017

04:36 PM GROMACS Revision 6dd0349f: Proof of concept: Physical validation suite

This is a proof of concept for a physical validation suite for GROMACS
(https://redmine.gromacs.org/issues/2070). It ...