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Its getting a bit long in the tooth now, but ANISOANL will do a bit of this. Keyword FITTLS will fit TLS parameters to refined ADPs and output the residual ADPs. A number of "buts": 1. you have to specify the TLS groups yourself. 2. no nesting of groups 3. the separation certainly isn't unique, and may or may not be reasonable! HTH Martyn On Thu, 2006-07-06 at 00:24 -0700, Donnie Berkholz wrote: > Ethan Merritt wrote: > > Unfortunately, that is currently in the category of "unsolved problems". > > How about a simpler model, with just unnested TLS groups and residual > atomic anisotropic ADPs? This could give similar results for local > residuals as the nested case at the cost of requiring more effort to > understand larger-scale motions. > > Thanks, > Donnie >
