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Becksteinlab / MDPOW

Calculation of water/solvent partition coefficients with Gromacs.
https://mdpow.readthedocs.io
GNU General Public License v3.0
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FEP windows should continue from MD_NPT with cpt #34

Open orbeckst opened 8 years ago

orbeckst commented 8 years ago

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 commented 8 years ago

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

ianmkenney commented 8 years ago

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?

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/Becksteinlab/MDPOW/issues/34#issuecomment-224129090, or mute the thread https://github.com/notifications/unsubscribe/AGwcbIR0BiVNKKRD5IFGjaVa-Xft4sWJks5qJLvhgaJpZM4H_oIY.

orbeckst commented 8 years ago

Ok, try it.