Here is an implementation of the SPC/E model on Rust.
| parameter | value |
|---|---|
| A [Å * (kJ/mol)^{1/6}] | 3.7122 |
| B [Å * (kJ/mol)^{1/12} | 3.4280 |
| q_O | -0.8476 |
| q_H | 0.4238 |
| r(OH) [Å] | 1.0 |
| α(HOH) [deg] | 109.47 |
| r(HH) [Å] | 1.6330 |
| kC [Å * kJ / (mol * e^2)] | 1394.82 |
| Polarization correction [kJ/mol] | 5.22 |
cd /to/relevant/folder
git clone https://github.com/AlexanderDKazakov/spce.git
cd ./spce
cargo build # cargo install
##Usage
╰─➤ ./spce
Usage: ./spce extenden_xyz_file.xyz
You can find in assets 2 file with 2 and 64 water molecules in order to try.
╰─➤ ./spce ./assets/w2.xyz > log
### SPC/E model calculation ###
File provided: ./assets/w2.xyz
Structure: #2
LJ[kJ/mol]: -0.210267 | [hartree] : -0.000081
[Inter]Electro[kJ/mol]: -18.735671 | [hartree] : -0.007206
Polarization[kJ/mol]: 5.220000 | [hartree] : 0.002008
Total Energy[kJ/mol]: -13.725938 | [hartree] : -0.005279
[hartree] DFT energy: -34.444213 | N*W1 : -34.329270 | [W1] -17.164635
[hartree] (DFT-N*W1)-SPC/E: -0.109664 | [DFT-N*W1]: -0.114943
Structure: #2
LJ[kJ/mol]: -0.558537 | [hartree] : -0.000215
[Inter]Electro[kJ/mol]: -13.989901 | [hartree] : -0.005381
Polarization[kJ/mol]: 5.220000 | [hartree] : 0.002008
Total Energy[kJ/mol]: -9.328437 | [hartree] : -0.003588
[hartree] DFT energy: -34.443134 | N*W1 : -34.329270 | [W1] -17.164635
[hartree] (DFT-N*W1)-SPC/E: -0.110277 | [DFT-N*W1]: -0.113864
Structure: #2
LJ[kJ/mol]: -0.565108 | [hartree] : -0.000217
[Inter]Electro[kJ/mol]: -15.784242 | [hartree] : -0.006071
Polarization[kJ/mol]: 5.220000 | [hartree] : 0.002008
Total Energy[kJ/mol]: -11.129349 | [hartree] : -0.004281
[hartree] DFT energy: -34.442587 | N*W1 : -34.329270 | [W1] -17.164635
[hartree] (DFT-N*W1)-SPC/E: -0.109037 | [DFT-N*W1]: -0.113318
In log file you can find provided xyz positions/[forces] and etc.
MIT