Hi Paul, so there is not way how to generate cif file when we have precise ideal structure (given from quantum chemistry calculations)?
Also two off topic questions regarding coot-1 and coot. I tried to transfer some of my keybindings and settings to coot-1 "language". However as I understand not all things are supported. Like adding a icon for example of "split-water" into the main icon menu... And to old coot... is it possible to add keybinding for "tandem refine"? I find it very useful. Thanks a lot, Petr Paul Emsley píše v Čt 15. 08. 2024 v 16:13 +0100: > On 8/15/24 09:01, Andrea Smith wrote: > > > > -- > > > > Dear all, > > > Dear Andrea, > > > > I successfully used libcheck to generate libraries for my ligands a > > couple of months ago. Now I wanted to use it again and it is giving > > me > > an error. Moreover, even though I select COOR Y and LCOOR N, > > libcheck > > uses COOR N and LCOOR Y. > > > That is chemistry-perception mode, it seems to me (it's been a while > since I've used it). > > > > Can someone tell me what am I doing wrong? > > > You are doing nothing wrong. You have a big molecule. > > > > I attach a prinscreen from my terminal window. I am using Linux > > Ubuntu, Libcheck vers 5.2.02 (which I used successfully > > previously). > > > Fascinating. Libcheck is telling you to edit the Fortran code and > recompile it. But who's up for that? > > The alternative is to use Acedrg. > > However, the current version of Acedrg doesn't do chemistry > perception - > so you will have to draw the molecule out in 2D (or by some other > means > determine the SMILES string). > > Paul. > > ##################################################################### > ### > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
