Re: [COOT] Deuterium

2014-05-30 Thread Tim Gruene
Dear Katherine, we used Coot for our work on refining against neutron data with SHELXL-2013 (http://dx.doi.org/10.1107/S1600576713027659) without much problems. Coot correctly displayed D and H atoms and with the corresponding cif-restraints they would not fly about. As work-around you could use

[COOT] Deuterium

2014-05-30 Thread Katherine Sippel
Hi all, I have been working on a neutron structure and recently discovered an error in the CCP4 monomer library for deuterated water (DOD). That has been reported and is being fixed, but in the interim I am trying to make a work around for importing the monomer. I tried replacing the ccp4 cif with