Department of Chemical Engineering

Dr Thomas Rodgers

DL_MESO Tutorial One

Step One: Basic Set-Up

The University of Manchester CSF has DL_MESO 2.6 installed; however, a number of additional utilites can be used to process the results. These need to be downloaded after the first time you login to the CSF. TO download the software:

wget http://personalpages.manchester.ac.uk/staff/tom.rodgers/dl_meso_2.6.tar.gz

Then extract the files:

tar -xzvf dl_meso_2.6.tar.gz

Move to the directory named DPD/utility:

cd dl_meso_2.6/DPD/utility/

and then compile

make

We now need to make sure the modules you will use load when loggin in. In your home directory, using the text editor you have chosen (In what follows we will be using nano, but stick to the one you prefer) open the hidden file .modules by typing:

nano .modules

and in the file load the modules by typing:

module load apps/intel-17.0/dl_meso/2.6
module load apps/binapps/vmd/1.9.3
module load apps/anaconda/2.5.0

Save and close the file. By doing that, the modules will be loaded automatically every time you login to CSF.

The exampel simulation should be carred out in your scratch directory, to do this and create your working directory:

cd scratch
mkdir –p DPD/EX1/55
cd DPD/EX1/55

The next step is to create the input files for the simulation.

Back: DPD Introduction

Next: Defining the molecules