[gmx-users] multi file input for index files
j.marzinek10 at imperial.ac.uk
Tue Jan 10 09:33:57 CET 2012
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.
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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
I created two different index files (A.ndx and B.ndx). I want to run the two files at the same time.
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
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