REST and Periodic Cell Issues

From: Stix, Robyn (NIH/NHLBI) [F] (robyn.stix_at_nih.gov)
Date: Mon Aug 12 2019 - 08:34:51 CDT

Has anyone experienced any issues when running REST2 with periodic boundary conditions and the solute being scaled is close to or passes through the periodic boundary? Such as getting a FATAL ERROR: periodic cell has become too small for original patch grid (200ns into a production run). If so, is there a way to fix this besides adding center-of-mass constraints to the solute to keep it away from the edge of the box?


Robyn

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