xchem / XChemExplorer

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XChemRefine: PanddaRefine does not submit to anisotropic refinement #115

Open nelse003 opened 6 years ago

nelse003 commented 6 years ago

Despite passing of bref -anis command, the quick refine script is not refining with anisotropic refinement, when selected in GUI.

reskyner commented 6 years ago

Is this something that requires your install of CCP4?

I redirected to the normal CCP4 distro for the Diamond install, of that has anything to do with it.

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On 24 Nov 2017, at 14:25, Elliot Nelson notifications@github.com<mailto:notifications@github.com> wrote:

Despite passing of bref -anis command, the quick refine script is not refining with anisotropic refinement, when selected in GUI.

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nelse003 commented 6 years ago

Submit was misleading (i.e. it's not explicitly qsub related). It is a general issue related to the command not being passed correctly by refmac. it has not worked since pandda 0.2.X changes, we only spotted now, because everything else is fixed, it requires some playing with refmac.

tkrojer commented 6 years ago

This is a pandda problem. Anisotropic refinement works without any problems in standard refinement mode.