[gmx-users] question about trjconv

[Linchen Gong]

Dear sir，
    Thanks a lot for your reply!

                                          Linchengong

>On Saturday 13 May 2006 07:33, Linchen Gong wrote:
>
>>     I have another question concerning about trjconv. Is anyway to make
>> trjconv uninteractive, e.g. do not have to choose selected group to output
>> or fit interactively. Since I'm using gromacs in a cluster and must bsub
>> jobs to queue, I don't know how to handle interactive option. Thanks a lot！
>
>Create a shell script and submit that to the queue. The people that manage 
>your cluster have probably created some examples how to do this. A simple 
>example of such a script:
>
>#!/bin/csh -f
>
>~/cvs/release-3-3-patches/gmx/src/tools/trjconv -s topol.tpr -f traj.trr -o 
>traj.pdb << EOF
>0
>EOF
>
>Where the 0 indicates the group you want. Normally you have to add some queue 
>specific variables to the script.
>
>-- 
>Groeten,
>
>Paul

= = = = = = = = = = = = = = = = = = = =
			

　　　　　　　　致
礼！
 
				 
　　　　　　　　Linchen Gong
　　　　　　　　glc02 at mails.tsinghua.edu.cn
　　　　　　　　　　2006-05-13