Hi Ed, > To upgrade the Refmac version that I am running from inside the CCP4i, I > did the following > > mv $CCP4/bin/refmac5 $CCP4/bin/refmac5.5 > cp refmacgfortran $CCP4/bin/refmac5.6 > ln -s $CCP4/bin/refmac5.6 $CCP4/bin/refmac5 > > It seems to have worked fine. Is there more intelligent way of doing > this?
I asked the same question a few weeks and got a few helpful replies. Garib said you can "replace $CBIN/refmac5 with refmac5.6", which is basically what you did. Or you can open "ccp4i click "System administration", select "configure interface" and jus below "Give full path name for CCP4 programs to overcome name conflicts" click "Add a program" There will appear two fields. On the right field type refmac5 and on the left field actual address of the program." Liz Potterton suggested that method as well. Sabine Schneider pointed out that the monomers dictionary lives at $CCP4/ccp4-6.1.3/lib/data/monomers/ and is set with the CLIBD_MON environment variable. Presumably you can just override the variable to point to a different directory and ccp4i will do the right thing. Boaz Shaanan suggested setting up your Refmac job using the current task interface, saving it as a .com file and then editing it by hand to add the additional parameters/flags available in Refmac 5.6. Finally Peter Cherepanov mentioned that you need the new fragment library and noted that version 5.6 uses LINK rather than LINKR. Note that I'm just a keyboard puncher, so your mileage may vary. Thanks to all for the suggestions. -ben -- | Ben Eisenbraun | Software Sysadmin | | Structural Biology Grid | http://sbgrid.org | | Harvard Medical School | http://hms.harvard.edu |
