Add option to use soft-core potentials in the (2nd) energy mininization

Tsjerk / Backward

Mapping from Coarse Grain Models to Atomistic (and Back)

GNU General Public License v2.0

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Add option to use soft-core potentials in the (2nd) energy mininization #10

Closed ricalessandri closed 2 years ago

ricalessandri commented 2 years ago

I found this useful on more than one occasion, so that might be included in the repo.

Basically, with this implementation, if one passes the flag -soft to initram.sh, the 2nd energy minimization is run with soft-core potentials (instead of the full LJ potential). This makes relaxation easier more often than not.