Re: [ccp4bb] lithium incorporation in refmac

2012-06-08 Thread Faisal Tarique
thanx a lot... On Sat, Jun 9, 2012 at 12:23 AM, Ian Tickle wrote: > Hi > > You don't need a CIF file for elements or their ions, only for > compounds. Li and Li+1 are already in the list of scattering factors > ($CLIBD/atomsf.lib) as indeed are all the elements with their common > ions. Are yo

Re: [ccp4bb] lithium incorporation in refmac

2012-06-08 Thread Ethan Merritt
On Friday, June 08, 2012 11:35:25 am Faisal Tarique wrote: > Dear all > > i have downloaded lithium coordinates for the density i guess is for > lithium but i think while refinement in refmac is not taking lithium into > the consideration. If you see density, it might not be lithium :-) > i wan

Re: [ccp4bb] lithium incorporation in refmac

2012-06-08 Thread Ian Tickle
Hi You don't need a CIF file for elements or their ions, only for compounds. Li and Li+1 are already in the list of scattering factors ($CLIBD/atomsf.lib) as indeed are all the elements with their common ions. Are you sure you have the atom name in the right columns on the HETATM record (e.g. Li

[ccp4bb] lithium incorporation in refmac

2012-06-08 Thread Faisal Tarique
Dear all i have downloaded lithium coordinates for the density i guess is for lithium but i think while refinement in refmac is not taking lithium into the consideration. i want to know how to obtain cif file for lithium and incorporate it into the refmac for refinement.. thanx in advance l --