Dear all, I am sorry for this very stupid question, but I probably overlooked the relevant text in the documentation. I requested the refinement of a heavy atom (chloride) with anisotropic ADP. In the log than isotropic refined ADP were set for 0 atoms. I guess I have to define all other chains as isotropic. Is that right. I have a lot of chains, it would be possible but a pain (more than 40 chains). Is there a something like refine anisotropic chain x and all others isotropic? Thanks and best Regards Christian
On Thu, May 26, 2011 at 8:53 AM, Christian Roth < [email protected]> wrote:
I am sorry for this very stupid question, but I probably overlooked the relevant text in the documentation. I requested the refinement of a heavy atom (chloride) with anisotropic ADP. In the log than isotropic refined ADP were set for 0 atoms. I guess I have to define all other chains as isotropic. Is that right. I have a lot of chains, it would be possible but a pain (more than 40 chains). Is there a something like refine anisotropic chain x and all others isotropic?
You could set the anisotropic selection to "element CL" and the isotropic selection to "not (element CL)". However, in theory if you explicitly set the anisotropic selection, by default everything else will be isotropic, so I'm not sure why it says 0 atoms - could you please send the log file to [email protected] (not the list)? Were you using the GUI or the command line? -Nat
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Christian Roth -
Nathaniel Echols