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lumol-org
Universal extensible molecular simulation engine
Anisotropic barostat like [`AnisoBenrendsenBarostat`](https://github.com/lumol-org/lumol/blob/0c83518814ccae862dc810023e49ff614049d831/src/core/src/sim/md/integrators.rs#L218) can be constructed with either an isotropic (hydrostatic) pressure, or a full stress matrix. We only expose the first way in the input, also having the...
The `EnergyCache` supports `move_all_rigid_molecules_cost`, but `GlobalCache` does not. We should add this function to `GlobalCache`, and implement it accordingly.
The API documentation is complete, but lacks examples. Most of the function could get some examples. - [x] energy module; - [ ] sim module; - [ ] sys module;...
Rust code should be cross-platform, but it is better to be sure. - [ ] For Windows using Appveyor - [x] For OS X using Travis It can also help...
In Monte-Carlo simulations, when working with a fixed framework a nice way to compute the energy is to pre-compute the potential (electrostatic or non-bonded) on a grid, and then interpolate...
This is a three-part bullet point issue: - [ ] Add cache function to get the cost of adding a molecule; - [ ] Add cache function to get the...
This is an user interface improvement proposed by @g-bauer. The idea is to specify molecules in a section of the input, and then use the molecules by names while specifying...
There are a lot of force fields that represent molecules as semi-flexible or even rigid. To have that functionality in a simulation, constraints have to be introduced. The complexity that...
Currently, we check the distance between interaction sites versus the cutoff. ```rust let r = system.cell().distance(posi, posj); if r >= self.cutoff { 0.0 } else { // compute potential /...
As discussed in #111 I'll list here some points I had (have) difficulty with when reading the manual, from the point of view of someone who is not an expert...
