[ccp4bb] Molrep error -

2010-02-26 Thread Jonathan Marvin Caruthers
All: Can anyone help me out here? I'm trying to get Molrep to run but it seems to be crashing while trying to open some file after it's done the rotation function search. I'm getting the following error: ** Number of RF peaks :

[ccp4bb] Refmac5.scripts error -

2009-01-30 Thread Jonathan Marvin Caruthers
All: I'm trying to get the latest version of Refmac up and running - the one bundled into ccp4 6.1.0 - and have come across an error I've never seen before: #CCP4I TERMINATION STATUS 0 Error from script /usr/local/ccp4-6.1.0/ccp4-6.1.0/ccp4i/scripts/refmac5.script: can't read "space_group": n

[ccp4bb] Refmac library trouble -

2009-01-13 Thread Jonathan Marvin Caruthers
All: I'm trying to run Refmac with a heme not present in the default libraries. Unfortunately, I can't get the library sketcher to create a library description file and get the following error message: MON : HEO - Outpu

[ccp4bb] Max number of TLS groups in Refmac5 -

2009-01-08 Thread Jonathan Marvin Caruthers
Hi All: Longtime listener first time caller. Does anybody know a relatively simple way to increase the maximum number of TLS groups in Refmac5 beyond 70, and if this is possible are there any repercussions for doing so? thanks, Jon Jonathan Caruthers Stowell Lab University of Colorado jon

[ccp4bb] non ccp4 question

2008-10-03 Thread Jonathan Marvin Caruthers
Sorry, but I've nowhere else to turn, I hope nobody minds. In trying to model a nonyl glucoside ligand into my model, I get the following errors when trying to run the refine.inp script: %NBUPDA-ERR: missing nonbonded Lennard-Jones parameters %%% ATOM: SEGId="", RESId="2077", NAME=