[gmx-users] multi file input for index files
ahmedo047 at gmail.com
Tue Jan 10 10:37:34 CET 2012
Thanks Mark and Marzinek,
The Problem is solved:
g_hbond -f traj.xtc -s run.tpr -num AB.xvg -n AB.ndx
> chain A
Found 1234 atoms with chain identifier A
19 chA : 1234 atoms
> name 19 chainA
> chain B
Found 1234 atoms with chain identifier B
20 chB : 1234 atoms
> name 20 chainB
2012/1/10 Marzinek, Jan <j.marzinek10 at imperial.ac.uk>
> 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 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
> 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.
> 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
> Is this correct? If no, what should I do?
> Thanks in advance
> Ahmet Yıldırım
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