GROMACS development

11/23/2018

10:58 PM GROMACS Feature #2186: Potential change for logical improvements: move control of constraints purely to the .mdp

Here's my current thoughts. It makes sense if mdrun makes decisions, AS LONG AS the .log file clearly states, perhaps...

01:18 AM GROMACS Bug #2754: Simulated Tempering seems to be broken

Certainly not a waste of time. The program should be telling you this - I shouldn't have to!
Please, let me know i...

11/22/2018

03:05 PM GROMACS Bug #2754: Simulated Tempering seems to be broken

OK, the basic problem seems to be that if nstexpanded is not set, then it defaults to setting the frequency to @2*ir-...

11/14/2018

04:14 AM GROMACS Bug #2754: Simulated Tempering seems to be broken

Thanks - will take a look when back from a seminar trip Tues/Thurs, will let you know if I cannot reproduce with just...

09/23/2018

06:34 AM GROMACS Task #1868: implement mdrun -rerun better, simplifying do_md

> Maybe just don't report the virial unless explicitly requested (with an error if not possible). Preserving old beha...

08/30/2018

04:04 AM GROMACS Task #2616: Model for MD state

> Where do we already already need copies of state objects (such as t_state in minimize)? And are there exceptions ei...

12/30/2017

10:29 PM GROMACS Bug #2264: Changes in bonded interactions are not considered in expanded ensemble simulations

So, I believe there may be an error here (there are lots of different ways of doing the settings that have not all be...

10/23/2017

01:45 PM GROMACS Bug #2264: Changes in bonded interactions are not considered in expanded ensemble simulations

Berk Hess wrote:
> I voted -1 on the fix on gerrit because the group scheme non-bonded potentials are treated with i...

09/07/2017

06:35 PM GROMACS Bug #2244: Test rerun with FEP

Berk, could you post a sample file that cause the problem? I'd love to get a regression test in the free energy sect...

05/23/2017

09:24 PM GROMACS Feature #2186 (New): Potential change for logical improvements: move control of constraints purely to the .mdp

Here's a suggestion that could control flow control within the program logic, though it might not be worth doing beca...