Hi there, if the value is the NOE cost, it should depend on the cutoff used. However, this value does not change in function of the cutoff, even for higher cutoff, when not violations are found.
how is it possible? thanks in advance best regards andrea On 01/17/2009 07:37 PM, Charles at Schwieters.org wrote: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > > Hello Andrea-- > >> I am using vmd-xplor to calculate the E[NOE] as reported in >> http://www.cell.com/biophysj/abstract/S0006-3495(06)71992-0 paper. >> the file.tbl is read properly and everything goes fine. I do: >> noe load 0 0 file.tbl >> noe calc >> and a series of violations are reported. Then, in the tcl console I >> get a number (i.e. 6.23) and I think that this is the E[NOE]. Is it >> right? > > That should be the noe cost. > >> If so, what kind of unit is it? kcal/mol or kj/mol? >> > > kcal/mol. Note, that the graphical interface should be more intuitive. > > best regards-- > > > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.9 (GNU/Linux) > Comment: Processed by Mailcrypt 3.5.8+<http://mailcrypt.sourceforge.net/> > > iD8DBQFJciWBPK2zrJwS/lYRAsnBAJ4vD4c7ppwVjX4uPhIoyUgsrt3fiwCfY0qu > Y0qayMpOfcmnQ14g2Sxl/1s= > =gOTz > -----END PGP SIGNATURE----- > -- ------------------------------- Andrea Spitaleri PhD Dulbecco Telethon Institute Center of Genomics, BioInformatics and BioStatistics c/o DIBIT Scientific Institute Biomolecular NMR, 1B4 Via Olgettina 58 20132 Milano (Italy) Tel: 0039-0226434348 Fax: 0039-0226434153 http://sites.google.com/site/andreaspitaleri/ http://www.linkedin.com/in/andreaspitaleri ------------------------------- ------------------------------------------------------------- DAI IL TUO 5 X MILLE AL SAN RAFFAELE. BASTA UNA FIRMA. SE FIRMI PER LA RICERCA SANITARIA DEL SAN RAFFAELE DI MILANO, FIRMI PER TUTTI. C.F. 03 06 42 80 153 INFO: 5permille at hsr.it - www.5xmille.org
