FEP windows should continue from MD_NPT with cpt

[orbeckst]

At the moment (after #31), MD_NPT runs with Parrinello-Rahman barostat (and Langevin thermostat) but the FEP windows (with the same thermostat and barostat) regenerate velocities. We can consider using continuation runs by passing on checkpoint files with the -t $CPT flag.

Should we do this?

[orbeckst]

@ianmkenney how easy is it to continue FEP windows from the CPT of the NPT equilibration?

[ianmkenney]

In principle, this should be possible. I added the functionality in the mdpow.equil.Simulation class. I can give it a try and let you know how it goes.

On 06/06/2016 05:31 PM, Oliver Beckstein wrote:

@ianmkenney https://github.com/ianmkenney how easy is it to continue FEP windows from the CPT of the NPT equilibration?

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[orbeckst]

Ok, try it.