Towhee

Overview

Towhee is a Monte Carlo molecular simulation code.

Version 7.0.6 is installed on the CSF and was compiled using Intel 12.0.5 compilers. The Utils were added in April 2015. forcefield binary is missing please use the newer version for that.

Version 7.1.0 is also installed and was compiled using Intel 14.0.3 compilers and the optimisation flags -O3 and -axAVX were used. It includes all the Utils and the forcefield binary.

Restrictions on use

All users may access Towhee. Please ensure you correctly cite your usage of this software as detailed in the Towhee Citation.

Set up procedure

To access the software you must first load the modulefile for the version you wish to use:

module load apps/intel-14.0/towhee/7.1.0

module load apps/intel-12.0/towhee/7.0.6

Running the application

Please do not run Towhee on the login node. Jobs should be submitted to the compute nodes via batch.

Serial batch job submission

Make sure you have the modulefile loaded.

Place all the input and other files required by your job into your working directory.

Then create a batch submission script, for example:

#!/bin/bash
#$ -cwd
#$ -V

towhee

Submit the jobscript using:

qsub scriptname

Parallel batch job submission

Towhee cannot run parallel jobs. It has not been compiled with mpi enabled because the software uses MPI only to spawn serial jobs. We strongly recommend the use of SGE Job Arrays for running multiple serial jobs.

Examples and ForceFields files

The install of Towhee has some examples and ForceFields files available.

To use the examples, copy the one you are interested in to your scratch area, e.g.:

cd scratch
cp -r $TOWHEE_HOME/Examples/Canonical_Ensemble/AVB1_Methane .

Now change the ForceFields line in the towhee_input file. For example from:

/towheebase/ForceFields/towhee_ff_Charmm27

to

/opt/gridware/apps/intel-12.0/towhee/7.0.6/ForceFields/towhee_ff_Charmm27

or

/opt/gridware/apps/intel-14.0/towhee/7.1.0/ForceFields/towhee_ff_Charmm27

You can also make use of the ForceFields files for your own jobs.

Further info

• The Towhee website has manuals, examples, and other reference material.
• Towhee forum.

Updates

April 2015 – 7.1.0 installed and ensured Utils and forcefield binary were included.
April 2015 – Utils added to 7.0.6.