On 10/01/2012 7:45 PM, ahmet y?ld?r?m wrote:
Hi,
But I want to calculate the hydrogen bonds between A and B groups. If
I do as you said, I will have calculated intra hydrogen bonds of a
group AB (merged A and B).
I didn't say to combine your groups. I said to put both group
definitions in the same file. Have you looked at the example I
suggested? Those groups are in the same file and yet distinct.
Mark
2012/1/10 Mark Abraham <mark.abra...@anu.edu.au
<mailto:mark.abra...@anu.edu.au>>
On 10/01/2012 7:13 PM, ahmet y?ld?r?m wrote:
Dear users,
I created two different index files (A.ndx and B.ndx). I want
to run the two files at the same time.
e.g.
g_hbond -f traj.xtc -s run.tpr -num A-B.xvg -n A.ndx -n B.ndx
where, I want to calculate the hydrogen bonds between A and B.
This command is giving the error as it expected. "Gromacs
tools do not support multi file input for index files" from
http://sbcb.bioch.ox.ac.uk/users/oliver/software/GromacsWrapper/html/gromacs/core/tools.html.
Is this correct? If no, what should I do?
You can put your two groups in the same index file.
Run make_ndx and quit to see the format for index.ndx that it
generates by default. You can do that too.
Mark
--
gmx-users mailing list gmx-users@gromacs.org
<mailto:gmx-users@gromacs.org>
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the www
interface or send it to gmx-users-requ...@gromacs.org
<mailto:gmx-users-requ...@gromacs.org>.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
--
Ahmet Y?ld?r?m
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
