[gmx-users] a question related to production MD
acootbrett at yahoo.com
Fri Apr 13 14:18:58 CEST 2012
Before we run the production MD, we have minimized the energy and equilibriated the system. Especially we will keep the temperature constant. Then which force drive the protein to converge? Why the protein do not reverse its already completed MD process before it converges, leading to that the system will never converge? Which computation technique is adopted so that the production MD will be in the process of converging?
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