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openmm / openmm-plumed

OpenMM plugin to interface with PLUMED
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Implement setRestart and getRestart #26

Closed raimis closed 4 years ago

raimis commented 4 years ago

PLUMED does not restart a simulation by default, but this can be changed via its API (https://www.plumed.org/doc-v2.6/developer-doc/html/_how_to_plumed_your_m_d.html):

plumed_cmd(plumedmain, "setRestart", &restart);

This PR implements a corresponding functionality for OpenMM-PLUMED API:

void PlumedForce::setRestart(bool restart);
bool PlumedForce::getRestart() const;
raimis commented 4 years ago

@peastman any comment about this?

peastman commented 4 years ago

Sorry for the delay! What does this feature do? I've searched the PLUMED documentation, but all I can find is a single line describing setRestart:

Pointer to an integer saying if we are restarting (zero means no, one means yes)

Which is totally uninformative! The comment you included, "Set PLUMED restarts," similarly reveals nothing. What is the actual effect of setting this flag?

raimis commented 4 years ago

Added a link to the related PLUMED documentation.

peastman commented 4 years ago

After reading the documentation, I'm still confused. :)