duan_jandClaude Fable 5
94cd0d8080
XTRAPOL8_DIR and PATH were never set despite README referencing them; upstream prerequisites require CCP4 alongside Phenix. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
23 lines
1.3 KiB
Plaintext
23 lines
1.3 KiB
Plaintext
#%Module1.0
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module-whatis "Xtrapol8 is software for the structure determination of low-occupancy states in crystallography"
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module-url "https://github.com/ElkeDeZitter/Xtrapol8"
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module-license "MIT license"
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module-maintainer "Dawn Duan - jiaxin.duan@psi.ch"
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module-help "
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Xtrapol8 is software for the calculation of Fourier difference maps, extrapolated structure factors and estimation of the occupancy of at triggered state that occupies the crystal
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at low occupancy. It is based on the cctbx toolbox and uses some CCP4 programs. In order to run Xtrapol8, you will need to have a proper licence for Phenix and CCP4 and have both
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software suites installed. Please use Phenix 1.19 or higher.
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An introduction into Fourier difference maps, structure factor extrapolation and the software itself can be found on the youtube channel of CCP4 (https://www.youtube.com/watch?v=H
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21L3-M_ge4)
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If Xtrapol8 was useful in your project, please cite us: De Zitter, E., Coquelle, N., Oeser, P., Barends, T. R. M., Colletier, J.-P., Xtrapol8 enables automatic elucidation of low-
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occupancy intermediate-states in crystallographic studies, Communications Biology, 5(1):640, 2022. (https://www.nature.com/articles/s42003-022-03575-7)
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"
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setenv XTRAPOL8_DIR $PREFIX
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prepend-path PATH $PREFIX/bin
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