[Chimera-users] MD simulation fails with barostat

Simon Wheeler simon.wheeler at dmu.ac.uk
Wed Mar 13 02:39:38 PDT 2019

Hi everyone.

I'm trying to run an MD simulation in Chimera.  It works with no thermostat and no barostat and it works with just a thermostat.  But when I try to run it with a barostat it gets about 15% of the way through the equilibration stage and then Chimera hangs and the simulation never finishes.  I've applied periodic boundary conditions and specified the box size.  Does anyone know what I'm doing wrong?  Thanks,

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