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Hi Simon,<br>
Regarding the first question you should set GMXLIB as
$GMXDATA/gromacs/top.<br>
<br>
I don't know how to solve the second problem bacause I never used
g_chi<br>
<br>
Il 04/04/2011 22:19, simon sham ha scritto:
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<td style="font: inherit;" valign="top">Hi,<br>
I have 2 questions on using g_chi to calculate only one
omega angle for X-Pro.<br>
<br>
1. I used the following command:<br>
<br>
"g_chi -s md.gro/tpr -f md.xtc -omega -o test.xvg" and got
the following message:<br>
Fatal error:<br>
Library file in current dir nor not found
aminoacids.datin default directories.<br>
(You can set the directories to search with the GMXLIB
path variable)<br>
For more information and tips for troubleshooting, please
check the GROMACS<br>
website at <a class="moz-txt-link-freetext" href="http://www.gromacs.org/Documentation/Errors">http://www.gromacs.org/Documentation/Errors</a>"<br>
<br>
2. The command does not allow using index file. How can I
calculate just one dihedral angle?<br>
<br>
Thanks for your help in advance.<br>
<br>
Simon Sham<br>
<br>
<br>
<br>
<br>
<br>
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