Re: [AMBER] Question regarding the relaxation of a system and the use of HMR

From: Timothy Giese via AMBER <amber.ambermd.org>
Date: Wed, 15 Apr 2026 14:09:14 +0000

It is unnecessary. The classical potential energy is independent of particle mass. It depends only on position. If anything moves in the second optimization, it is only because the previous optimization failed to precisely locate a minimum. -Tim
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Received on Wed Apr 15 2026 - 07:30:05 PDT
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