Hello Maria-- > > Is there any easy way to obtain per-residue contributions to the > various terms of the energy of a protein structure in xplor-nih > (such as VDW, tDB, eefxpot, noe, etc), where eefxpot is particularly > interesting, or is this something that will require C++/Fortran > source code changes? >
To my knowledge, there is nothing straightforward for these energy terms. Scripting can be used to selectively evaluate energies between subsets of atoms using eefxpot's selection, or the constraint interaction statement for VDW. Likewise, the easiest way to determine a residue-by-residue energy for torsionDB is via scripting, specifying the desired atom selection. For the noe term, looping over restraints could be used. Please let me know if you would like more details. So, in general, getting this information takes a bit of work. We have been discussing explicitly collecting this information in the eefx term, but have not yet implemented it. best regards-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
