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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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Added --wall, --wall-xl, and --wall-xxl options #169

Closed pprcht closed 1 year ago

pprcht commented 1 year ago

Added the option -wall, -wall-xl, and -wall-xxl to the code at request of @drmewes These options add a wall potential to the metadynamic simulations, similar to the -nci option, but without changing any other settings. the xl and xxl variants scale the potential axes by a factor of 1.5 and 2.0 respectively. For other sizes the -wscal option can be used.

drmewes commented 1 year ago

Many thanks for the quickest implementation!