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- 10:22 AM GROMACS Bug #2257 (Resolved): Vsites not constructed for inital decomposition with threads
- Applied in changeset commit:ccf60bde3a741b1ee64b40c93c59f6fe9ce38c17.
- 09:56 PM GROMACS Revision ccf60bde: Improve vsite parallel checking
- The vsite struct now stores internally whether it has been configured
with domain decomposition. This allows for inte...
- 01:04 PM GROMACS Revision 9fefbedf: Simplify virial handling
- The force and virial are tightly connected. This is now expressed
through the new ForceWithVirial object, which is us...
- 01:46 PM GROMACS Bug #2261 (Resolved): ARM post-submit SIMD sqrt/invsqrt test failure
- Applied in changeset commit:04548b348c72aad71532352c56fe95665768d5ba.
- 10:45 AM GROMACS Revision 04548b34: Disable ARM Neon native rsqrt iteration
- Fixes #2261
- 10:55 PM GROMACS Bug #2268: v-site construction ignore water fails for charmm force filed
- But we don't even know if the old check led to false positives and/or false negatives. Hydrogens can not be converted...
- 10:27 PM GROMACS Bug #2268: v-site construction ignore water fails for charmm force filed
- Do all force fields with water models have atom numbers?
- 09:29 PM GROMACS Bug #2268: v-site construction ignore water fails for charmm force filed
- With can not also check for the name OH2, because also CHARMM lipids have atoms named OH2.
I would think the #hydrog...
- 08:04 PM GROMACS Bug #2268 (Feedback wanted): v-site construction ignore water fails for charmm force filed
- I don't understand your report.
Water is not handled by gen_vsite.cpp. Water models are never handled by v-site conv...
- 09:24 AM GROMACS Bug #2267 (Fix uploaded): dV/dlambda for walls incorrect
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