GOMC
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GOMC-WSU
GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
Resolves issue #529 by issuing a warning when dihedrals with matching periodicities are found. The duplicates are removed and a warning is generated. The warning looks like this: Warning: Skipping...
**Is your feature request related to a problem? Please describe.** GOMC produces incorrect intrabond energies if the forcefield file includes duplicate dihedral entries (the same atoms) with the same periodicity...
The previous patch for issue #498 didn't address the problem for functions that were in the CBMC branch, so the same problem of inconsistent results was recurring for simulations that...
This pull request resolves issue #525 by limiting the maximum volume move to about 1/3rd of the current volume of the box. It also enhances the error message that is...
**Describe the bug** Because the maximum adjustment for the volume move can be only a bit smaller than the total volume of the box, it's possible to have a move...
This PR will merge the MEMC Liquid moves into the development branch. This PR should not be approved until testing of the MEMC Liquid move is completed.
Hello, Following up on my previous issue (#528 ), I have another question regarding the calculation for volume transfer in `Volumetransfer.h`. In the `VolumeTransfer::GetCoeff()` function, I notice the following code:...
(@LSchwiebert Hopefully this is what you meant) This PR adjusts the `Clock::CheckTime()` condition to handle cases where `stepDelta >= stepsPerOut` or `step == lastStep`, preventing any missed final energy output...
