Hey Sam, Add the ISOR and CONN command for solvent to the .ins file for approximate isotropic behaviour for waters. Check out the pdf form of the manual, Pg 7-25. for an explanation of ISOR. Arti
> Hi > I am trying to refine my structure anisotropically by shelxl. > When I use, "ANIS", all the atoms including water becomes anisotropic. > (a) If I want to make only protein residues and ions (SO4 and Acetate) and > not the waters, how should I declare ANIS in the .ins file. > (b) If I modify or add any residues/ions, then in the next step how ANIS > should be declared to make only modified residues/ions anisotropic after > few > cycle of isotropic refinement. > > Thanks for the suggestion/comments. > Sam > > _________________________________________________________________ > Find what you need at prices youll love. Compare products and save at > MSN® > Shopping. > http://shopping.msn.com/default/shp/?ptnrid=37,ptnrdata=24102&tcode=T001MSN20A0701 > Arti S. Pandey Graduate Student Chemistry and Biochemistry Montana State University Bozeman,MT 59717