eastimaed standard error in QM/MM free energy perturbation method

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Hi,

Dose the QM/MM-FEP calculations with NWCHEM gives the estimated standard error of the free energy differences?
Also, what is the meaning of the numbers in third and fifth column of thm files.
Thanks

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Could you please post QM/MM questions on the special forum:

http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id171/QM/MM_questions.html


Quote: Jul 29th 9:56 pm
Hi,

Dose the QM/MM-FEP calculations with NWCHEM gives the estimated standard error of the free energy differences?
Also, what is the meaning of the numbers in third and fifth column of thm files.
Thanks


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