Pairlist buffer set incorrectly with BD - Redmine #2613
The Verlet list buffer estimation uses incorrect masses for constrained
particles and vsites with BD and bd_fric >0.
This results in incorrect buffer sizes and usually a too small buffer for typical atomistic simulations with constraints.
(from redmine: issue id 2613, created on 2018-08-16 by berkhess, closed on 2018-08-21)
- Revision de5aaa57 by Berk Hess on 2018-08-20T10:02:32Z:
Fix Verlet buffer estimate with BD With BD and bd_fric>0, the masses used for estimating the pairlist buffer based on estimated motion of constrained atoms and virtual sites were, incorrectly, the actual masses instead of 1. Fixes #2613 Change-Id: I5378c5f5566ccda28554b5a6c7d7c403228aa794