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git (Linux: https://git-scm.com/download/linux, MacOS: https://git-scm.com/download/mac)
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anaconda (Linux: https://docs.anaconda.com/anaconda/install/linux/, MacOS: https://docs.anaconda.com/anaconda/install/mac-os/)
- tested on linux-64 (Ubuntu 20.04.3, CentOS-7) and osx-64 (tested on macOS Catalina)
git clone ssh://[email protected]/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
bash CLIPS.sh (uses 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
Results stored in
- FE_Ion1_Ion2_Solv.pdf
- FE_Ion1_Ion2_Solv.gif
- Ion1_Ion2_Solv_barrier
- Ion1_Ion2_Solv_bindE
- 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.
- (Figshare animation) https://doi.org/10.6084/m9.figshare.16755277 (CLIPS.gif)
- (Preprint) https://arxiv.org/abs/2110.14036
- (Published version) Muralidharan, Ajay, and Arun Yethiraj. "Fast estimation of ion-pairing for screening electrolytes: A cluster can approximate a bulk liquid." The Journal of Chemical Physics 156.5 (2022): 054801. https://doi.org/10.1063/5.0077013