Chi Cheng
Chi Cheng
Related issue - #776
I'm not sure, I think just velocities for now. @MBartkowiakSTFC do you have any ideas?
Looks like this is a particularly strange behaviour with h5py. It doesn't seem to raise an exception when it fails to write to disk when there is no longer any...
To correct the CCF and DCSF calculations for NPT/NσT calculations we need to update the latticeqvector generator. Here is my reasoning for this which I will go through only for...
Here is one proposal to correct the DCSF and CCF calculations for NPT/NσT trajectories. For DCSF we want to calculate the following ```math F(q,t) = \frac{1}{N} \sum_{\alpha\beta} \sum_{kl} \langle \exp[-i...
For NPT/NσT, all jobs that use velocities obtained by numerical derivatives will have issues. This is because with NPT/NσT, velocities are not simply the time derivatives of the positions but...
I've been looking at this issue. Does anyone know what the logic behind ```c++ bool checkCharge(RWMol &mol, const std::vector &valency, int charge) { int molCharge = 0; for (unsigned int...
Following on from my above comment. You can actually get the first xyz file to work by changing the order of the xyz file because of issue in the code...
@greglandrum Can you help with this at all? I believe I have discovered the source of the bug already.
Will need to spend some time looking into the theory. Some details are in the comments of #965.