Dear Kevin The bug in refmac which was causing this is fixed in ccp4-6.5.010. So please apply the two last updates and try again. Does it work normally now?
Best regards Andrey On 26 May 2015, at 18:36, Kevin Jude wrote: > Dear colleagues, > I'm having an issue with a particular ligand in JLigand 1.0.40. When I load > NRQ, the topology is correct but the bond lengths and angles are highly > distorted, making it uninterpretable to my eye. A screenshot is viewable at > https://www.dropbox.com/s/44nmmc96899o3uo/NRQ.tiff?dl=0. > > If I make some edit to the molecule and then regularize it, everything looks > fine. I have not found another ligand with similar behavior. In an older > version (1.0.37), this does not happen. > > On the machine with JLigand 1.0.40 (aberrant behavior), I have: > CCP4 software suite: library version 6.5.008 > CCP4 software suite: patch level 6.5.008 > Program: refmac5; version 5.8.0107 > --- LIBCHECK --- /Vers 5.2.02 ; 02.12.2014/ > dictionary version 5.44 > > On the machine with JLigand 1.0.37 (normal behavior), I have: > CCP4 software suite: library version 6.5.008 > CCP4 software suite: patch level 6.5.008 > Program: refmac5; version 5.8.0107 > --- LIBCHECK --- /Vers 5.2.00 ; 12.12.2011/ > dictionary version 5.44 > > Best wishes > Kevin Jude
