1. Tristan Bereau Avatar Tristan Bereau
  2. Untitled project
  3. lj-fit.pc-mtp

Wiki

Clone wiki

lj-fit.pc-mtp / Extract sets close to experimental data from Monte-Carlo

View History 
:::bash
~/$DIR/src/liquid.sims/print.close.to.exp.fragments.sh parms.out.txt

Input arguments

:::text
parms.out.txt: output parameters from Monte-Carlo-based liquid simulations
The following files must be present in the working directory:

  1. density.exp
  2. vapor.exp

where the two files contain only the target experimental values, e.g., a target density of 0.878 would yield a density.exp file: 

:::text
0.878
The script works with an arbitrary number of atom types.

Description

This script uses the output parameters provided by a Monte-Carlo-based liquid optimization to output the parameters that are close to the target experimental values.

It will filter out the sets that are not within 5% of the target experimental density and heat of vaporization.

Updated