Hi,
When I followed the QMMMMD tutorial by Ross Walker on Amber website, I found before running the final production
MD run, there is no restrained/unrestrained energy minimization or restrained dynamics (sometimes the latter is called "equilibration dynamics" with its main purpose of assigning velocities to the system and bring the system from 0 K to the expected temperature). I was just wondering if it is the purpose of simplifying the tutorial that makes this skipping occur or it is just safe in both theory and practice to skip.
Thanks,
Yao Yao
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Received on Wed Oct 05 2011 - 15:00:02 PDT
