Re: [ccp4bb] COOT 1.0 not showing content on MacOS

2023-01-26 Thread Lucrezia Catapano MRC-LMB
Hi Cheng, this a problem related to gtk+3 installation. There is a workaround to solve the issue. You need to install a previous version of gtk+3. All the instructions are here: https://github.com/pemsley/coot/issues/33#issuecomment-1374409909 Bw, Lucrezia On 2023-01-25 15:53, Cheng Zhang

Re: [ccp4bb] Question about CCP4 monomer dictionaries

2022-11-28 Thread Lucrezia Catapano MRC-LMB
Dear Stephen, The current monomer library is, for the most part, generated by running AceDRG - for non-metal containing entries at least. AceDRG [1,2] derives atom types using the cif files in the Crystallography Open Database [3], not the CSD. You can see which version of Acedrg has been

Re: [ccp4bb] Help with preparation of the ligand coordinates/restraints needed

2022-06-06 Thread Lucrezia Catapano - MRC LMB
Hi, as previously suggested you can use AceDRG to generate a cif file for your ligand by input different type of files (SMILES, mmCIF, SDF/MOL, and SYBYL MOL2 files). You can use the AceDRG command line: https://www2.mrc-lmb.cam.ac.uk/groups/murshudov/content/acedrg/acedrg.html or via ccp4i2,