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An alternative to free-energy perturbation for computing potentials of mean force in chemical space is thermodynamic integration. Another alternative, which is probably more efficient, is the Bennett acceptance ratio method. Adaptations to FEP exist which attempt to apportion free-energy changes to subsections of the chemical structure. [5]
Fluorinated ethylene propylene was invented by DuPont and is sold under the brandname Teflon FEP. Other brandnames are Neoflon FEP from Daikin or Dyneon FEP from Dyneon/3M. FEP is very similar in composition to the fluoropolymers PTFE (polytetrafluoroethylene) and PFA (perfluoroalkoxy polymer resin). FEP and PFA both share PTFE's useful ...
Free open source: ms-2.de: OpenMM: No No Yes Yes Yes Yes No Yes Yes High Performance MD, highly flexible, Python scriptable Free open source MIT: OpenMM: Orac: No No Yes Yes No Yes No Yes No Molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomic level Free open source: Orac download page ...
The free energy principle is a mathematical principle of information physics: much like the principle of maximum entropy or the principle of least action, it is true on mathematical grounds. To attempt to falsify the free energy principle is a category mistake, akin to trying to falsify calculus by making empirical observations. (One cannot ...
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The free energy of solvation of a solute molecule in the simplest ASA-based method is given by: = where is the accessible surface area of atom i, and is solvation parameter of atom i, i.e., a contribution to the free energy of solvation of the particular atom i per surface unit area.
PDFtk (short for PDF Toolkit) is a toolkit for manipulating Portable Document Format (PDF) documents. [ 3 ] [ 4 ] It runs on Linux , Windows and macOS . [ 5 ] It comes in three versions: PDFtk Server ( open-source command-line tool ), PDFtk Free ( freeware ) and PDFtk Pro ( proprietary paid ). [ 2 ]
PDFCreator is an application for converting documents into Portable Document Format format on Microsoft Windows operating systems. It works by creating a virtual printer that prints to PDF files, and thereby allows practically any application to create PDF files by choosing to print from within the application and then printing to the PDFCreator printer.