constant pH with NAMD3

From: Jeff Comer (
Date: Mon Aug 02 2021 - 22:36:19 CDT

It appears that constant pH simulations should be possible with
NAMD3alpha9 since thermodynamic integration is included. Has anyone
tried this? I have constant pH simulations that run with NAMD 2.14 (no
CUDA). These crash with the error "Floating point exception(core
dumped)" after the first constant pH switching iteration in
NAMD3alpha9. Has anyone encountered this?


Jeffrey Comer, PhD
Associate Professor
Department of Anatomy and Physiology
Kansas State University
Office: P-213 Mosier Hall
Phone: 785-532-6311

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