Hi Alex, Is the Ni2+-loaded configuration too different from the Cu2+? If so, you could implement your own parameters, based on those available on the Cu2+-version.
The topology (atcun.top) and parameters (atcun.par) files associated with the Cu2+-version are found in the toppar directory within your Xplor-NIH installation directory, and an example of their use can found in eginput/PSF_generation/tags/atcun_motif. Best, Guillermo ________________________________ Hi, I've got oriented shift/DC data for a peptide with a Ni2+-bound ATCUN motif. Since XPLOR-NIH is only currently equipped with parameters for Cu2+-bound ATCUN sequences, I've been running the calculations on structures bound to Copper and then just manually changing the ion after the fact. This seems to be deviating from established protocols however, and in particular it's going to output structures with incorrect bond lengths/angles with the ion. I'm wondering what would it take to get XPLOR-NIH compatible with Ni2+-bound ATCUN as well? Has anybody attempted this? Thanks, Alex --------------------------------------------------------------------- Alex Greenwood (he/him) Manager, NMR Facility University of Cincinnati 123C Crosley Hall Office: 513-556-9211; Cell: 412-952-8044 https://www.artsci.uc.edu/departments/chemistry/core-facilities/nuclear-magnetic-resonance-facility.html ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1 ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
