All: We have in the past used a (no longer supported) version of the program Quanta to generate the files needed for small organic molecules for NMR structure determinations using XPLOR (or XPLOR-NIH) with small molecules bound to proteins.
Briefly, one could read a small molecule (MyMolecule.mol), visualize the molecule, change bond orders, change atom types, change atom names, delete atoms, etc., and minimize the molecule in the CHARMM force field. One could then enter the "NMR" file menues in the old version of QUANTA and generate parameter (MyMolecule.xprm), structure (MyMolecule.xpsf) and pdb (MyMolecule.pdb) files for the small molecule, which could then be used in XPLOR. Does anyone know if there are any currently supported graphical packages that can be used to perform the tasks described above? Are any of these features available in the XPLOR-NIH GUI? Any help on this would be greatly appreciate. Keith Constantine -------------- next part -------------- A non-text attachment was scrubbed... Name: keith.constantine.vcf Type: text/x-vcard Size: 425 bytes Desc: not available Url : http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20080707/0b08816f/attachment.vcf
