This manual attempts to provide documentation of the CCP4 program package at a level above that of detailed input requirements for individual programs. Sadly over the years material has become incomplete in places. Suggestions for improvement are welcome, particularly in the form of new passages for inclusion! FFT (CCP4) for map calculation One map is calculated with coefficients 3Fo-2Fc, another with Fo-Fc Column label assignments should be edited if necessary 6. REFMAC (CCP4: Supported Program) User's manual for the program refmac_5.* Keyworded input - Other Xray keywords. Anything input on a line after "!" or "#" is ignored and lines can be continued by using a minus (-) sign. The program only checks the first 4 .
Run FFT - Create Map. At various stages of the crystallographic process, (e.g. after refinement, before manual rebuilding of the structure takes place), an electron density map needs to be calculated. In the CCP4 Suite this is done with the Fast Fourier Transform program. Cpptraj [31] (the successor to ptraj) is the main program in Amber for processing coordinate trajectories and data files. Cpptraj has a wide range of functionality, and makes use of OpenMP/MPI to speed up many calculations, including processing ensembles of trajectories and/or conducting multiple analyses in parallel with MPI. [30]. www.doorway.ru files contain h, k, l, F, fom, φ and σ(F) in free format and can be read directly into Coot or converted to www.doorway.ru format using f2mtz, e.g. for further density modification exploiting NCS using the CCP4 program Pirate.
This manual attempts to provide documentation of the CCP4 program package at a level above that of detailed input requirements for individual programs. Sadly over the years material has become incomplete in places. Suggestions for improvement are welcome, particularly in the form of new passages for inclusion!. In the CCP4 Suite this is done with the Fast Fourier Transform program. If FFT is run independently from programs/tasks like Refmac, 'dm', Solomon, NCS Phased Refinement and MLPHARE, special care needs to be taken in the choice of map output (e.g. Refmac calculates special weighted differences to be used as coefficients for the maps). The FFT task is most easily performed inside the various program interfaces. We therefore recommend using the default Windows Defender software as an alternative when installing or using CCP4 software. CCP4 Program Suite v including SHELX and COOT v (for bit machines) Download size: MB. Date: 16/11/ Click here for the MD5 checksums of all files. To try the latest version of the CCP4 Suite.
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