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Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations

Thomas C. BeutlerLaboratorium für Physikalische Chemie, ETH Zentrum, CH-8092 Zurich, SwitzerlandAlan E. MarkLaboratorium für Physikalische Chemie, ETH Zentrum, CH-8092 Zurich, SwitzerlandRené C. van SchaikUnilever Research Laboratories, Olivier van Noortlaan 120, 3133 AT Vlaardingen, The NetherlandsPaul R. GerberPharmaceutical Research and Development, F. Hoffmann-La Roche AG, CH-4002 Basel, SwitzerlandWilfred F. van GunsterenLaboratorium für Physikalische Chemie, ETH Zentrum, CH-8092 Zurich, Switzerland

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DOI: 10.1016/0009-2614(94)00397-1

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