Hello Russell-- > > Happy New Year. I am wondering if anyone would be willing to share > an .inp (or procedure) that will rank the energies of structures > generated during an SA run? I would like to find the lowest energy > structures for conformational analysis. Apologies if this is > already somewhere in the distribution. Thank you in advance, >
The python-based scripts generally produce this information in a .stats file. One option for evaluating already-determined structures is to run an analyze script, like the examples in eginput/gb1_rdc. I hope this helps-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
