[gmx-users] multi file input for index files

[Marzinek, Jan]

So as you can see Gromacs does not support multi file input :) Create one index file and specify there your two groups. Then g_hbond will ask you to choose two groups from this file.



Jan




===========================================================
Jan Marzinek
PhD Candidate
Centre for Process Systems Engineering
Department of Chemical Engineering
Imperial College London
South Kensington Campus
London SW7 2AZ
E: j.marzinek10 at imperial.ac.uk<mailto:j.marzinek10 at imperial.ac.uk>
M: +44(0)7411 640 552
________________________________
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of ahmet yıldırım [ahmedo047 at gmail.com]
Sent: Tuesday, January 10, 2012 8:13 AM
To: Discussion list for GROMACS users
Subject: [gmx-users] multi file input for index files

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?

Thanks in advance
--
Ahmet Yıldırım

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