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Compute collective variables in MD engine #83

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GiovanniBussi opened this issue Feb 19, 2014 · 1 comment
Open

Compute collective variables in MD engine #83

GiovanniBussi opened this issue Feb 19, 2014 · 1 comment
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@GiovanniBussi
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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).
@yuanchaohu
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That would be good to generalize Plumed well over various research fields

GiovanniBussi added a commit that referenced this issue Feb 28, 2023
This is adding a new cmd "isExtraCVNeeded", similar to "isEnergyNeeded".

This is finally closing #83
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