[gmx-users] g_chi

simon sham ssham44 at yahoo.com
Mon Apr 4 22:19:27 CEST 2011

I have 2 questions on using g_chi to calculate only one omega angle for X-Pro.

1. I used the following command:

"g_chi -s md.gro/tpr -f md.xtc -omega -o test.xvg" and got the following message:
Fatal error:
Library file in current dir nor  not found aminoacids.datin default directories.
(You can set the directories to search with the GMXLIB path variable)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors"

2. The command does not allow using index file. How can I calculate just one dihedral angle?

Thanks for your help in advance.

Simon Sham

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110404/3bf67b43/attachment.html>

More information about the gromacs.org_gmx-users mailing list