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Hi David-- > Thanks Charles. Charles and group: it became a problem in practice > for me because I was using the NOE potential for negative PRE > restraints on extended chains longer than 99 angstroms. Tell me which platforms you're using, and I'll put together version 2.15.1 packages later today - which lift this limitation. > Another nice thing I stumbled upon when using the NOE potential > instead of the PRE module is that all the esim functionality is > available for ensemble simulations, otherwise I would have had to look > more closely into using the method of Iwahara et al.(his scripts are > in the python examples) to refine ensembles of structures. That is nice. I've been meaning to fix up the PREPot to handle EnsembleSimulations- it's on the todo list. regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.3 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFE4xErPK2zrJwS/lYRAs6wAJwMxGCF8Xd943sn5SGC6NZLAOOwQgCfe7f2 ggRrl6hVa2pGZ1BpkTBREA8= =vtYZ -----END PGP SIGNATURE-----
