[gmx-users] Re: g_hydorder

[Nidhi Katyal]

Please provide me with necessary guidance. I have already posted this
thrice but have not got a single reply
Thanks in advance.


On Tue, Oct 1, 2013 at 3:40 PM, Nidhi Katyal <nidhikatyal1989 at gmail.com>wrote:

> Hello everyone,
>
> 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.
>