Cannot run OPC solvated system on NAMD3

From: Sara Omar (
Date: Wed May 19 2021 - 23:24:59 CDT


When I try to minimize my system composed of a protein complex solvated in
OPC water (Amber parameters - and I set watermodel to tip4 and rigidatoms
in the config file), I get 'Nan' values in the output when running on NAMD3
CUDA version.
I do not get this issue when running the system on NAMD2.14 and the system
gets minimized successfully.

Any suggestions?

Kindest regards,

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