[gmx-users] g_chi

[Francesco Oteri]

Hi Simon,
Regarding the first question you should set GMXLIB as $GMXDATA/gromacs/top.

I don't know how to solve the second problem bacause I never used g_chi

Il 04/04/2011 22:19, simon sham ha scritto:
> Hi,
> 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
>
>
>
>
>

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