[gmx-users] how to understand the sentence
nkyx at hotmail.com
Thu Jan 12 02:59:22 CET 2006
When I am reading the help list of "grompp" , I find a sentence
which says "For an exact restart do not forget to turn off velocity
generation and turn on
unconstrained starting when constraints are present in the system".
I donot understand the half latter sentence. I try to understand it
I finished a 5ns MD simulation,and then I want to continue to run another
5 ns MD for certain reason. When I use the grompp to generate the
continue.tpr , I need set "constraint=none" in the continue.tpr file since
in the first.tpr I have set "constraint=all-bonds/h-bonds".
Am I right? Hope to get some hints from you all. Thanks in advance.
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