example running script for MMTK simulations (PIMC/PIMD)

This is an asymmetric top density matrix calculator which is based on Fortran code.

make clean
make

To optimize the calculation of density matrix, we run submit_the.sh script on server with qsub for a fixed theta value 181 times parallezation calculation as the range of theta angle is (0,180]:

for c in {0..180}; do qsub -v "ithe=$c" submit_the.sh; done

then, 181 files will be generated, we can use the compile.x script to combine all the files to get the final density matrix file:

./compile.x

final density matrix files are named as rho.den_rho, rho.den_eng, rho.den_esq

• q-TIP4P
• mb-Pol
• dipole-dipole interaction
• No_Pol
• ...

In the runnning script test-h2o-local.py we can modify different parameters we need in our simulations.