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Hello Jie-rong-- > > The legacy Xplor "TENSOr" updates the tensor every time step from a current > structure and measured RDCs during calculation, and it is written in Fortran. > Is that right? > effectively it does this. It is also slow. The authors suggested that increased calculation time bby a factor of four. > Is there the same function in RDCpot or others? > no. We have found that it is not necessary, and undesirable in general, as the usual case of fixing Da and Rh are not possible. > If I want to have the steric alignment tensor from its structure at every > timestep, similar as TENSOr, during simulated annealing, any suggestions? > Write this function into the Fortran code or C++ code then recompile? Where I > can add this function? Thanks a lot!! > In principle, such functionality could be built in to the C++ code. I'm not particuarly excited about doing it, as I don't see the need. Maybe you could provide a motivation? best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFIWZY0PK2zrJwS/lYRAgU7AJ0cDOZCF7kwOirXsYgrSSTJJTARNgCdEldx jZggK7Mskaa9qOmMrb3UM9w= =kBqd -----END PGP SIGNATURE-----
