[gmx-users] extend MD runs

deepa rajamani deepsri at bu.edu
Fri Jul 16 20:28:18 CEST 2004


What would be the best way to extend MD runs. I have the following issues

1. I would like to break up long MD runs into shorter runs.
2. I want to minimize the slow backbone shift that occurs when I restart
the simulations from the last saved frame of the previous run
3. I place hormonic constraints on the backbone atoms to avoid large
movements of backbone, but there obviously, is a slow shift when I do MD
in short runs instead of one long MD.

Deepa Rajamani

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