Towhee

Towhee is a Monte Carlo molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based force fields and the Gibbs ensemble with particular attention paid to algorithms addressing molecule conformation sampling. The code has subsequently been extended to several ensembles, many different force fields, and solid (or at least porous) phases.

• Cluster: Lumière
• 7.2.0
• MPI/Sequential version

$ module load towhee/mpi

$ module load towhee/seq

ForceFields data are located in /Softs/lumiere/towhee/7.2.0/data/ForceFields

towhee-mpi.sge

#!/bin/bash
 
#$ -V
#$ -N towhee_sge
#$ -cwd
#$ -q parallel.q
#$ -o $JOB_NAME.$JOB_ID.out
#$ -l h_vmem=2G
#$ -pe mpi 32
 
module load towhee/mpi
 
mpirun -np $NSLOTS towhee towhee_parallel > towhee_output

towhee-seq.sge

#!/bin/bash
 
#$ -V
#$ -N towhee_sge
#$ -cwd
#$ -q all.q
#$ -o $JOB_NAME.$JOB_ID.out
#$ -l h_vmem=2G
#$ -t 1-100
 
module load towhee/seq
 
towhee towhee-input$SGE_TASK_ID > towhee_output$SGE_TASK_ID

http://towhee.sourceforge.net/