Dear Herman TLSANL doesn't need a TLS file, it will read the PDB header if you don't give it one. Sorry if that's not explained in the documentation. It was a feature I added recently.
Cheers -- Ian On 11 December 2013 10:59, <[email protected]> wrote: > Dear bulletin board, > > I recently submitted a coordinate file to the pdb that had been optimized > with pdbredo, which used TLS refinement. All TLS parameters are in the > header, but the pdb wants these to be converted to ANISO records. I did a > google search and also looked into Tlsanl, but did not get a clear idea how > to proceed. Tlsanl e.g. wants a .tls file, which I could not find amongst > the pdbredo output files. Also I do not think I need a .tls file, since the > information is in the pdb header. Also, at different times, different > definitions of TLS parameters seemed to have been around. > > So what is the current practice to convert TSL parameters to ANISO records > (Refmac 5.7.0029 was used)? Should I apply the overall anisotropic B > factors to Fobs, or are these also integrated in the ANISO records, or > should I leave these alone? > > Thank you for your help, > Herman > >
