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unanswered vacuum free energy simulations via martini

  • atsmonraz
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8 years 2 months ago #5383 by atsmonraz
vacuum free energy simulations via martini was created by atsmonraz
Hi everyone, I'm interested in calculating the absolute solvation energies (via thermodynamic integration) of several molecules in martini so i may compare them with all-atom simulation energies and I was wondering if their is a proper protocol to do Free Energy calculations in vacuum for martini. From what I read, in all-atom simulations I should be using the NVE ensemble and I was wondering if I should apply the same ensemble for martini simulations as well? Are their any other special considerations I should take into account for in vacuum simulations in martini?

Thanks in advance to anyone whose answering this!

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  1. General topics
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