nidhikatyal1989 at gmail.com
Tue Oct 1 12:10:08 CEST 2013
I would like to calculate angle tetrahedral order parameter of water
molecules as defined by Chau et al (eq 3). I am using g_hydorder of
gromacs 4.6.3 with my index group containing all oxygen atoms of water:
g_hydorder -f *.xtc -s *.tpr -o file1.xpm file2.xpm -or file_1.out
file_2.out -n index.ndx
I am getting following error;
No or not correct number (2) of output files :1
It seems from above that correct number should be 2 but user is supplying
only 1 and so is the error. But I am giving names of two output files.
Also, I am unable to understand what exactly is contained in these two/four
output files. I tried to comprehend this by looking at gmx_hydorder.c and
could make a guess that I actually need sgmol/sgmean (variables as defined
in program) as the final output.
Please help me understand the usage of this command in order to fulfill my
aim.I have posted this twice but have not got a single reply.
Thanks in advance.
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