[gmx-users] how to understand the sentence

nk yx nkyx at hotmail.com
Thu Jan 12 02:59:22 CET 2006

Hi all,
      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 
as follow:
 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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