-
Hello!
**Personal context**: I have run some basic MD simulations, and familiar with high level concepts, but not fine tuned considerations on parameterization, etc. I have recently been reading up…
-
**Summary**
It would be nice to add a map of the id of dihedral and improper angles. A similar function is "atom-map" to find the current atom id using the id in the initial data file.
**Detail…
-
**Submitting author:** @pastewka (Lars Pastewka)
**Repository:** https://github.com/libAtoms/matscipy
**Branch with paper.md** (empty if default branch):
**Version:** 0.8.0
**Editor:** @diehlpk
**Rev…
-
# Statement of need
I think the first paragraph could do with a few more relevant citations? For example the following sentences?
* Thus, their function emerges from characteristic conformationa…
-
So dynamics with force constants beyond first neighbour atoms tends to diverge into infinity so looking for a bug with either ph or ASR energy.
For input below, expecting
```
Eph=-(2*F1*u1*u2+2*F1*…
-
Hi, thank you so much for sharing this code, I learned a lot from it. I wonder if you could share some more about the physics behind the code, for example, how do you calculate conductance for differe…
-
**Dear developers,**
thank you so much for providing the open-source PLASMA simulation codes. It is my honor to write this letter to you guys who are expanding into new fields. I am a novice in PLAS…
-
Hi
I have found some MPI behavior of mrchem that I do not understand. As a test, I tried calculating a single oxygen atom (unrestricted with spin multiplicity 3). Depending on the number of MPI pro…
-
### Name and Institution (Required)
Name: Michael Vermeuel
Institution: University of Minnesota
### Confirm you have reviewed the following documentation
- [x] [Support guidelines](https://g…
-
Hello,
I am adding support for OpenCL in an open-source LGPLv3 licenced molecular docking simulation program. I have adapted OpenCL kernel (mix_kernels.cl) for measuring the gflops performance to se…