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====NAMD====

You need to ensure that the relevant NAMD files are in the directory were you wish to submit your job from.
Run **qnamd_2.11** in order to generate a PBS script and submit a job to the cluster.
Examples of the script are provided below:

**Note**, please first include this **module load** - even better if your add this line to your .bashrc, then the Easy Scripts should be visible and available:

  module load chpc/easy_scripts

Examples of input required for these scripts are provided below.

                    EXAMPLE1
  Enter project name/shortname
  CHEM0100
  Enter input file (with .conf extension)
  test.conf
  Enter number of nodes on which to run job
  1
  Enter total walltime (hour:minute)
  2:00
  Enter email address
  testing@gmail.com
  Generated pbs file for test
  Do you wish to submit job to cluster (y/n)
  y

  
    EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]
  Enter project name/shortname
  CHEM0100
  Enter input file (with .conf extension)
  test.conf
  Enter number of nodes on which to run job
  
  Enter total walltime (hour:minute)
  
  Enter email address
  testing@gmail.com
  Generated pbs file for test
  Do you wish to submit job to cluster (y/n)
  y
  

====== NAMD on GPU ======

** //Please note that you need to first be added to the gpu_1 queue before you can submit jobs to the GPU cluster// **

Execute **qnamd_2.13_gpu** on login node and follow the prompts.
Examples of script execution are provided below.

                    EXAMPLE1
  Enter research programme name
  CHEM0100
  Enter default filename for all file options (with .conf extension)
  test.conf
  Enter total walltime (hour:minute)
  2:00
  Enter email address
  testing@gmail.com
  Generated pbs file for test
  Do you wish to submit job to cluster (y/n)
  y
   

    EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]
  Enter research programme name
  CHEM0100
  Enter default filename for all file options (with .conf extension)
  test.conf
  Enter total walltime (hour:minute)
  
  Enter email address
  testing@gmail.com
  Generated pbs file for test
  Do you wish to submit job to cluster (y/n)
  y
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