On 2013-10-01 19:51, Nidhi Katyal wrote:
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 <nidhikatyal1...@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
Please give exact command line with file names and output cut-and
pasted. The program needs indeed two output files of both types.
It seems that your command line is ok nevertheless.
Please file a redmine issue and assign it to me.
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.
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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