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Development version of i-PI
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Ffrestraint #176

Closed venkatkapil24 closed 7 years ago

venkatkapil24 commented 7 years ago

adds a restraining potential of the form V(\vec{q}) = \epslion ((\vec{q} - \vec{R})/RC)^n where: \vec{R} = geometric mean of coordinates of atoms.

This restraint holds a cluster of atoms together.

ceriottm commented 7 years ago

hey @venkatkapil24 there is a lot of unrelated stuff in here. mysterious cv estimators and all. Don't think this can be merged before all the rest is. If you can cherrypick the actual ffrestraint and put it into master it would be much better.

venkatkapil24 commented 7 years ago

Yeah! thats a fair point.