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Hello Lizhe-- > > I am now confused by one thing about energy calculation. > > Now I have two same proteins, segid A and B; I also have one NOE table, > listing > the NOE for protein A and B. > > Then when I tried to calculate the following energy (NOE turned on): > > constraints > interaction = ( segid 000A ) ( segid 000A ) > end > energy end > > constraints > interaction = ( segid 000B ) ( segid 000B ) > end > energy end > > So it's expected that for protein A, only the E(NOE) for A will be included > in > the first part, and E(NOE) for B in the second part, right? However, in the > log > file it shows that the E(NOE)s for A and B are identical: > the constraints interaction statement in the old XPLOR language doesn't affect all terms- including just about all NMR terms, like NOEs. You'll just have to modify your NOE table. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAktnoE0ACgkQPK2zrJwS/laRUQCeL6fnJh1meTDE98QgHsZMeAGM yVwAn0B4gFy4dGbItBsg+TG1CamjZ7qi =5Zpj -----END PGP SIGNATURE-----
