Dear Tim, good point. I have checked for duplicate installations and there is indeed a second one from the ccp4 6.4.0 tree which hasn't precedence in the path. Neverthless I have checked it out and it gives the same result.
Many thanks, Michael On 11 March 2014 09:53, Tim Gruene <t...@shelx.uni-ac.gwdg.de> wrote: > Dear Michael, > > did you also check you are using the same binary? You might be using > findwaters from the CCP4 tree on the command line and from within the > coot-tree when using coot, in case you installed coot separately on top > of ccp4 (or maybe phenix?). > > Best, > Tim > > On 03/11/2014 08:14 AM, Michael Engel wrote: > > Hi, > > > > I can't reproduce the results I get by using find waters from within > coot when running findwaters on the command line on the same pdb/mtz. I > have double checked all the command line switches are the same and compared > the output in the log files. Nothing obviously different but I am getting > nearly 3x as many waters when running findwaters externally compared to > starting it from the GUI, so as if the sigma was on a different scale. > Although the water to protein distance limits are reported to be same, I > couldn't find the command line switch to change them from their default > values. > > > > System is coot 0.7.2 on ubuntu 12.04 LTS. > > > > Any help would be greatly appreciated. > > > > Cheers, > > Michael > > > > -- > Dr Tim Gruene > Institut fuer anorganische Chemie > Tammannstr. 4 > D-37077 Goettingen > > GPG Key ID = A46BEE1A > >
