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Hello Barbara-- > > When restraining RDCs on the sidechain, which types do you use? Is it ok to > use the "CACO" type for carbon-carbon RDCs on the sidechain? And the "CAHA" > type for carbon-hydrogen RDCs? I guess the question I am trying to ask is > whether it is ok to assume that the bond lengths are the same in these > cases. For CH RDCs, the answer is probably: yes, it's safe to assume CAHA type. For CC, probably not- you probably should use a bond length of 1.38 for those. Let me know if you'd like me to help incorporate that value into rdcPotTools > > Also, what is the easiest way to keep bond lengths (but not angles) > constant. Is there an equivalent of the SHAKE statement in XPlor-NIH? > You could use the "bendtorsion" hingetype within the IVM- this allows both torsion and angle motion. What are you trying to do with this? best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFFtjkOPK2zrJwS/lYRAhikAJ9aWHQNdEfpKh//2mk8yVMEA9J6TgCeM9EP VzP8ibRELzG5JfmM8b3GprA= =x/P1 -----END PGP SIGNATURE-----
