Free energy calculations pitfalls

Potential Pitfalls with Free Energy Calculations... 

In an effort to make alchemical free energy calculations more accessible to non-experts, and help scientists avoid some of the numerous pitfalls possible in these calculations, we are developing a community-based web site, Alchem-... 

D. A. Pearlman and P. A. Kollman, A Free energy perturbation calculations Problems and pitfalls along the gilded road, in Computer Simulation of Biomolecular Systems Theoretical and Experimental Applications, W. F. van Gunsteren and P. K. Weiner, P. K., eds., Escom Science Publishers, Netherlands (1989), pplOl-119. 

Pearlman DA, Kollman PA. Free energy perturbation calculations problems and pitfalls along the gilded road. In van Gunsteren WF, Weiner PK, eds. Computer Simulation of Biomolecular Systems. Leiden ESCOM, 1989 101-119. 

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