dimple

Macromolecular crystallography pipeline for refinement and ligand screening.

See docs at http://ccp4.github.io/dimple

Installation

DIMPLE is part of the CCP4 suite. All the work is done by other programs from the suite, which are run underneath. Most importantly refmac and phaser. So you need to have CCP4 installed.

To test the latest development version, clone this repository and run ./dimple/dimple.

Dimple comes with a little find-blobs utility. If you don't compile it, the version from the CCP4 suite will be used. Compilation requires clipper library which in turn requires mmdb2 and libccp4. You may either build everything from source or use conda to download binaries compiled with GCC 4.8. The latter can be done by installing miniconda and doing:

conda install -c mw clipper

Than build find-blobs pointing where the required libraries are:

export CXXFLAGS="-D_GLIBCXX_USE_CXX11_ABI=0 -std=c++98"  # for GCC 5
cmake -D CMAKE_PREFIX_PATH=$HOME/miniconda2 .
make

No need for make install - the binary landed in the same directory as the python scripts and dimple will use programs from here in preference to the ones from $CCP4/bin.

If it doesn't work - see the contact methods below.

Comments?

Any thoughts, comments or feedback is welcome. If it doesn't work as expected or doesn't work at all - let us know asap. Use the issue tracker or email CCP4 helpdesk or email wojdyr@gmail.com or .

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Made in Diamond Light Source and in CCP4-Harwell.