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AKEngels / CAST

Conformational Analysis and Search Tool
GNU Lesser General Public License v3.0
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Enable MD with biased potential and fixed atoms #12

Closed S0S-90 closed 4 years ago

S0S-90 commented 6 years ago

When using a biased potential the movable atoms are determined by the biased potential. Only if no biased potential is used, the movable atoms are determined by fixed atoms; otherwise fixed atoms are ignored for determining movable atoms in the MD object. Nevertheless fixed atoms are not moved during MD but the are taken into account for temperature determination and scaling. So your moelcules might explode because the desired kinetic energy is distributed to too less atoms.

S0S-90 commented 4 years ago

This is not relevant anymore as the biased potential has been removed from MD.