Hi guys, Jens Linge and Michael Nilges have some water-refinement scripts in X-plor format available at:
ftp://ftp.pasteur.fr/pub/BIS/linge/ The scripts are a conversion of the original explicit solvent refinement used in ARIA 1.2, but can be updated by changing a few parameters according to the article: Linge, J.P., Williams, M.A., Spronk, C.A., Bonvin, A.M. and Nilges, M. (2003) Refinement of protein structures in explicit solvent. Proteins 50, 496?506. Hope this helps. Haydyn >> I noticed a post on this maillist at Sep. 12, 2003 looking for a script >> to >> refine protein structure in explict solvent but did not find any >> response to >> that one. I did not find an example in the xplor-nih distribution >> either. I am >> wondering whether anyone has one at hand and would like to share. > -- Haydyn D.T. Mertens, Ph.D. Bio21 Molecular Science and Biotechnology Institute The University of Melbourne, Victoria, 3010, Australia tel:+61 3 83442273, email:[email protected]
