In the past I remember using a simple program or webserver to check whether modelled water molecules might be metal ions, especially sodium, magnesium etc. as they do not differ much in density to waters. Based on coordination. However, I can't remember the name and can't find it in google or the ccp4bb archives. What_if seems to have something similar implemented, but I remember it as a stand-alone program with a rather simple name. Anyone have better memory or searching skills than me?
Mark J van Raaij Lab 20B Dpto de Estructura de Macromoleculas Centro Nacional de Biotecnologia - CSIC c/Darwin 3 E-28049 Madrid, Spain tel. (+34) 91 585 4616 http://www.cnb.csic.es/~mjvanraaij
