Hi Bryan That would obviously depend on the precise definition and order of the T, L & S tensor values that phenix writes out; not being a phenix user I can't help you there, but I assume that the phenix documentation will tell you all you need to know. The format required by TLSANL is defined in the REFMAC5 documentation here:
http://www.ccp4.ac.uk/dist/html/refmac5/files/tls.html Note that the first line starting with '!' and containing the word 'REFMAC' may look like a comment but is actually critical, since it tells TLSANL that the data is in REFMAC format. There's also an option BRESID in TLSANL which you will need to set if the atomic Biso values in the file are 'residual' values (i.e. not including the TLS contribution); again the phenix documentation will no doubt enlighten you on this point. It may well be that phenix writes out the values in a format which is already compatible with REFMAC & TLSANL. That I don't know, but if it does it makes it very easy, since you won't have to change anything. Others have already pointed out that it would be better if TLSANL read the values in the PDB header (assuming of course that they are present!). This is on my to-do list. Cheers -- Ian On Thu, Oct 21, 2010 at 1:26 PM, Bryan Lepore <bryanlep...@gmail.com> wrote: > [ ccp4 6.1.3 ] > > i have some phenix TLS tensors i'd like to evaluate in tlsanl [*]. > > are there specific conversions/transformations to be wary of when > setting up the job or interpreting the output? > > -bryan > > [*] originally posted on phenix BB with some gory details. > >
