Re: [ccp4bb] Alterate conformers destroyed by Refmac!

2009-11-09 Thread Huw Jenkins
On 9 Nov 2009, at 16:00, Ian Tickle wrote: When I used binary version 5.5.0109 (compiled by gfortran I assume) downloaded from Garib's site as he suggested instead of the 5.5.0102 version I compiled myself using ifort (because gfortran had given trouble in the past), the problem went away. Admi

Re: [ccp4bb] Alterate conformers destroyed by Refmac!

2009-11-09 Thread Ian Tickle
t again I never got around to testing that. Cheers -- Ian > -Original Message- > From: owner-ccp...@jiscmail.ac.uk > [mailto:owner-ccp...@jiscmail.ac.uk] On Behalf Of Huw Jenkins > Sent: 09 November 2009 15:48 > To: CCP4BB@JISCMAIL.AC.UK > Subject: Re: [ccp4bb] Altera

Re: [ccp4bb] Alterate conformers destroyed by Refmac!

2009-11-09 Thread Huw Jenkins
Hi I'm reviving this thread as I've found some new information. I don't know if this will help find the source of the problem but the alternative conformers seem not to be correctly recognised when the co-ordinates are read in - I've tested this by removing all alternate conformations from

Re: [ccp4bb] Alterate conformers destroyed by Refmac!

2009-10-23 Thread Thomas Eriksson
Not exactly the same setup, but maybe close enough. I used Intel's 11.1 compilers on RHEL4.8 to build refmac (5.5.0102 and 5.5.0105) and it will not run the refmac_tls script in the CCP4 example area. It turns out that the LAPACK libraries (3.0) that comes with RHEL4 and the Intel (11.1) compil

Re: [ccp4bb] Alterate conformers destroyed by Refmac!

2009-10-23 Thread Garib Murshudov
Few people had complains about this. It seems to be related with compilation. If you take the version from York's website then it should work fine. www.ysbl.york.ac.uk/refmac/latest_refmac.html I have compiled it for mac 10.5 and it does not seem to work on mac 10.4. I am trying to make i

[ccp4bb] Alterate conformers destroyed by Refmac!

2009-10-23 Thread Ian Tickle
All - we're having a problem with Refmac (version 5.5.0102) in CCP4 6.1.2 that I compiled from source using ifort v11.0 on Centos 4.6. When I refine a structure with a HIS in alternate conformations (all atoms except N, C & O doubled up) it completely destroys the sidechains of both copies. Same