nishtha pandey wrote:
Hello everyone,
While trying to do the RMSD analysis of my
trajectory file I am facing the error " Too many iterations in routine
JACOBI". I have gone through the archives which suggests that such
problem arises if there is mismatch between the reference structure and
trajectory. However in my case the problem lies somewhere else because,
using the same .tpr file and .trr file I have done RMSD analysis earlier
also and it worked fine. The g_rms program is giving error but, for the
same set of input files g_rmsdist is working fine.
g_rmsdist doesn't use lsq fitting.
Is you molecule linear or planar? (i.e. not 3D)?
Kindly help.
Regards,
Nishtha
------------------------------------------------------------------------
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[email protected] [email protected] http://folding.bmc.uu.se
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
