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tls_refinement [2017/09/10 14:10]
jacco
tls_refinement [2017/09/10 14:18] (current)
jacco
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 ====== TLS refinement ====== ====== TLS refinement ======
  
-You will find a linke here to source code that can be compiled into many different executables which can do (among many other things) the following:+You will find here a link to source code that can be compiled into many different executables which can do (among many other things) the following:
  
 1. After the last TOPAS run with the 6th input file from DASH, change the .inp file such that it generates all output needed for Acta Cryst. C. For example, it switches on all parameters, removes Durbin Watson, adds R(Bragg). Note: it switches OFF the refinement of all atomic coordinates,​ because you usually first want to play around with the preferred orientation. 1. After the last TOPAS run with the 6th input file from DASH, change the .inp file such that it generates all output needed for Acta Cryst. C. For example, it switches on all parameters, removes Durbin Watson, adds R(Bragg). Note: it switches OFF the refinement of all atomic coordinates,​ because you usually first want to play around with the preferred orientation.

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