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Hello Martin-- > > > > > > I have downloaded the waterrefine_XPLOR directory from Jens Linge's FTP > > site, > > > but I can't get the example to work; XPLOR does not read in the > > > dihedral angles and stops. > > > > if you could send me the URL from which you downloaded the example, and > > exact instructions on how to run it, I'll take a look at what's going > > on. > > > > The site is ftp://ftp.pasteur.fr/pub/BIS/linge/ > There is a directory "waterrefine_XPLOR" that contains all necessary files. the DIHE restraint problem was a missing NASSign statement in read_data_test.xplor. Change the dihedral setup to restraints dihedral nass 2000 ! set echo off message off end @@dihed.tbl ! looking for the XPLOR bug: Are the dihedrals read in??? ? ! set echo on message on end end and things should work ok. The script doesn't appear to be particularly robust as it seems to blow up during dynamics unless I reduce the time stepsize to 0.001 ps. Use of the variable stepsize feature of the IVM would probably fix this, though. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD4DBQFGp5nKPK2zrJwS/lYRAthAAJYrswYagh63GgfVikj5gusZuxzhAJwP2yi9 DGmywQD8gkbG5nzB9xUxYA== =x0yD -----END PGP SIGNATURE-----
