[gmx-users] g_density problem

[Justin Lemkul]

On 4/9/19 7:36 AM, 郑仁慧 wrote:
> Dear all:
>
>
>      For my trr file is large (2T), I use g_density to calculate the density of protein with a pbs file. However, when I qsub the pbs file, I cannot select the Group and there is fatal error. Can anybody solve the problem? Thank you very much for your help in advance.
> Sincerely
> Ren-hui Zhneg
>   
> The following is the content of pbs file:
> #PBS -l nodes=node-0-16:ppn=16,walltime=40000:00:00
> #PBS -N lka14
> ##PBS -m abe
> #PBS -q default
> ##PBS -q q5620
> #####################################
> export PATH=/share/apps/gromacs/4.6.5/bin:$PATH
> WORKDIR=/home/zrh/md/lka14
> #####################################
> cd $WORKDIR
> g_density -f traj-lka14-216-cl-nvt10ns-step2fs-save10fs.trr -s lka14-216-cl-nvt10ns-save10fs.tpr -d z -o density-2z-10ns-10fs.xvg
>   

http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts#Within_Script

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
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Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129
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