[gmx-users] output of 'mdrun' with conjugate gradient

Karina Mai karina_mai at airpost.net
Thu Jan 18 10:32:45 CET 2007

Dear gmx-users,

I am searching for hints to understand the gromacs output
of a conjugate gradient 'mdrun':

Step and time 0.00000 are occuring twice, each of them showing different
energy values, why ? 
What is algorithmically behind it ? How can two different calculations
the same time and step number 0 ?

Thanks for helping,

http://www.fastmail.fm - Same, same, but different

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