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src/input/src/interactions Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -37,14 +37,14 @@ The Lennard-Jones potential is a classical potential for pair interactions
3737expressed as: $$ V(x) = 4 \epsilon \left[ \left(\frac{\sigma}{x}\right)^{12} -
3838\left(\frac{\sigma}{x}\right)^6\right] .$$
3939
40- The Lennard-Jones potential is defined using the ` lj ` or ` lennardjones ` key. The
40+ The Lennard-Jones potential is defined using the ` lj ` key. The
4141parameters are ` sigma ` ($\sigma$) and ` epsilon ` ($\epsilon$), which should be
4242provided as strings.
4343
4444``` toml
4545[[pairs ]]
4646atoms = [" O" , " O" ]
47- lennardjones = {sigma = " 3.16 A" , epsilon = " 0.155 kcal/mol" }
47+ lj = {sigma = " 3.16 A" , epsilon = " 0.155 kcal/mol" }
4848```
4949
5050## Buckingham potential
Original file line number Diff line number Diff line change @@ -209,7 +209,7 @@ fn read_pair_potential(pair: &Table) -> Result<Box<PairPotential>> {
209209 match key {
210210 "null" => Ok ( Box :: new ( try!( NullPotential :: from_toml ( table) ) ) ) ,
211211 "harmonic" => Ok ( Box :: new ( try!( Harmonic :: from_toml ( table) ) ) ) ,
212- "lj" | "lennardjones" => Ok ( Box :: new ( try!( LennardJones :: from_toml ( table) ) ) ) ,
212+ "lj" => Ok ( Box :: new ( try!( LennardJones :: from_toml ( table) ) ) ) ,
213213 "buckingham" => Ok ( Box :: new ( try!( Buckingham :: from_toml ( table) ) ) ) ,
214214 "born" => Ok ( Box :: new ( try!( BornMayerHuggins :: from_toml ( table) ) ) ) ,
215215 other => Err (
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