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tinker_integrated_PIMC

PIMC code to calculate ZPE using force fields from tinker or other potentials

The code uses a harmonic oscillator propogator rather than the traditional free energy propogator to correct for anharmonic zero-point energy

A major caveat to this readme is that it is being put together 4 years after I have looked at or run the code

Compiling

Install armadillo

  • brew install armadillo
  • set the environment variable ARMADILLO_BASE to the install location, i.e. '/usr/local/Cellar/armadillo/9.300.2'

Build with Make

  • make all

Running

Run the executable with a .pin input file, output location, and prm file for forcefields

  • pimcTinker infile.pin outfile.out prmfile.prm

Input format

There is a $molecule section which should mirror qchem inputs

The $params section is currently undocumented and needs to be inferred from Simulation.cpp. Importantly this section sets up variables about the system and defines which potential to use.

The $modes section allows the passing of normal modes as output by qchem (or at least qchem of 4 years ago)