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This is something we discussed long ago at the first developer meeting, I add it here even if I think the priority is presently low.
We could add the possibility to compute CVs directly in MD engine. They could be passed as:
plumed_cmd("setCV pippo",&pippo); // this will be passed to plumed
plumed_cmd("setCVforce pippo",&pippoforce); // this will be retrieve from plumed
plumed_cmd("calc");
The MD code would be then responsible to propagate the force to the atoms. This would open to these possibilities:
Calculation of variables depending on electronic density in DFT codes.
Calculation of very expensive variables inside MD engine taking advantage of e.g. MD neighbor list or optimized routines.
Implementation of a dummy MD code to test free-energy methods with simple low dimensional models (e.g. Langevin models).
The text was updated successfully, but these errors were encountered:
This is something we discussed long ago at the first developer meeting, I add it here even if I think the priority is presently low.
We could add the possibility to compute CVs directly in MD engine. They could be passed as:
plumed_cmd("setCV pippo",&pippo); // this will be passed to plumed
plumed_cmd("setCVforce pippo",&pippoforce); // this will be retrieve from plumed
plumed_cmd("calc");
The MD code would be then responsible to propagate the force to the atoms. This would open to these possibilities:
The text was updated successfully, but these errors were encountered: