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- 07:30 PM GROMACS Revision 29b7c742: Fixed Thole generation.
- 04:10 AM GROMACS Feature #2451: Linear virtual sites with fixed distance
- Even worse, with version 2018, the virtual site construction throws an error that cannot be circumvented. I haven't t...
- 06:34 PM GROMACS Feature #2451: Linear virtual sites with fixed distance
- To follow up on this issue, I have tried to do what Berk suggested with 3fd construction, and it indeed works just fi...
- 12:49 AM GROMACS Feature #1168 (In Progress): g_density does not do what users think it does, given PBC over z and constant pressure simulation
- Updating status to reflect Chris' latest comment about the issue still persisting.
- 04:05 PM GROMACS Revision c7830c47: Made conversion of Drude bonds to hyperpolarization cleaner.
- 04:04 PM GROMACS Revision ad1cbe41: Fixed LP pair/exclusion generation and updated LP
- construction constants for disulfides.
- 02:08 PM GROMACS Feature #2622: Reduce severity of Berendsen warning
- Mark Abraham wrote:
> Justin Lemkul wrote:
> > I have noticed in the latest version that any use of Berendsen coupl...
- 03:43 PM GROMACS Feature #2622: Reduce severity of Berendsen warning
- Berk Hess wrote:
> I disagree on 1), since a Bussi thermostat has all the advantages of the Berendsen thermostat, bu...
- 01:37 PM GROMACS Feature #2622 (New): Reduce severity of Berendsen warning
- I have noticed in the latest version that any use of Berendsen coupling algorithms prompts a warning, causing grompp ...
- 04:35 PM GROMACS Feature #2451: Linear virtual sites with fixed distance
- David van der Spoel wrote:
> Just wondering whether fixing the 3FAD such that it can deal with 180 degree angles wou...
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