/CLIPS

Fast estimation of ion-pairing for screening electrolytes

Primary LanguageShell

External Requirements:

Getting CLIPS code

  • tested on linux-64 (Ubuntu 20.04.3, CentOS-7) and osx-64 (tested on macOS Catalina)
git clone ssh://git@github.com/ajaymur91/CLIPS.git
cd CLIPS 
conda env create -f env.yaml # For linux-64
conda env create -f mac-env.yaml # For osx-64
conda activate CLIPS

Usage (defaults)

bash CLIPS.sh (uses defaults)

Usage (non-defaults)

  • Select some input parameters in CLIPS.sh
  • or use optional command line args:
	Syntax: bash CLIPS.sh -c LI -a TF -f EC -n 1 -T 313 -P LI -N S1 -S O2 -R 2 
	Options:												
     c) cation (LI or NA) (default = LI)									
     a) anion (TF or TFSI or BLB) (default = TF)								
     f) solvent (EC or SOL) (default is EC = Ethylene carbonate, SOL = water)					
     n) OpenMP processes (1 or 2 or 3 ...)									
     T) TEMPERATURE (default = 313)										
     t) time (default = 10 ns)										
     P) cation reference atom for distance measurement (LI or NA) (default = LI)				
     N) anion reference atom (S1 for TF/TFSI, CL for Chloride) (default = S1)					
     S) solvent reference atom (O2 for EC, OW for water) (default = O2)					
     R) R_SOL (Confines solvent within sphere around center of ions (default = 2 nm)				
     h) print this help

Outputs

Results stored in

  • FE_Ion1_Ion2_Solv.pdf
  • FE_Ion1_Ion2_Solv.gif
  • Ion1_Ion2_Solv_barrier
  • Ion1_Ion2_Solv_bindE

Support

  • Currently supports LI, TFSI, TF, NA, CL, EC and spce water (SOL) only.
  • More ions or solvents to follow..
  • Users can add additional species into itp and struct folders.

Citation