eastimaed standard error in QM/MM free energy perturbation method

2:56:39 PM PDT - Fri, Jul 29th 2011
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

Forum Vet

5:02:06 PM PDT - Tue, Aug 2nd 2011
Could you please post QM/MM questions on the special forum: http://nwchemgit.github.io/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