Charles, here is some small input file with one test noe record and its result.
it works fine whenever i use 'cent' averaging or not use noe at all, but fails whenever i use other option. location of toppar file will need to be adjusted to run it i have xplor version 3.85, i am not sure how versions are named, it seems that currently there is 2.9~ available, could version 3.85 be the source of trouble? thank you. Evgeny ----- Original Message ----- From: [email protected] Date: Wednesday, November 19, 2003 4:04 pm Subject: Re: [Xplor-nih] SUM averaging option > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > > Hi-- > > > > > > the problem is that whenever i change > > > > noe > > ... > > averaging * cent > > .. > > end > > > > to > > ... > > > > averaging * SUM > > > > in the original sa.inp file > > > > calculation breaks and program complains that it > > does not know coordinates of atoms that happen to participate in > > ambigous noe contacts > > > > R-6 option also failed > > > > I wonder if anybody knows how to get around this? > > > > If you could send a bit of output with any error messages, it > would be > helpful. sum averaging is the most commonly used, so it should work > just fine. > > regards-- > Charles > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.2.1 (GNU/Linux) > Comment: Processed by Mailcrypt 3.5.8 <" > target="l">http://mailcrypt.sourceforge.net/> > iD8DBQE/u9rSPK2zrJwS/lYRAmSUAJ9PnTpSvQZpoRds7lXvNQdGZ9f8awCePFeU > B+4ipYLwdQAAl/YZy+uE8rQ= > =ImhS > -----END PGP SIGNATURE----- > -------------- next part -------------- A non-text attachment was scrubbed... Name: butane.out Type: application/octet-stream Size: 27342 bytes Desc: not available Url : http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20031119/92f4a15f/butane.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: butane.inp Type: application/x-troff Size: 9941 bytes Desc: not available Url : http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20031119/92f4a15f/butane.t
