-
Hi,
I have been working witht he tutorials, and reproducing them in my system.
Recently I found an issue on the funnel methadynamics tutorial. This happens only in the part were the methadynamics …
-
This is more a question on how crest works than it is an issue. If you have a standard call like:
`crest struc.xyz --gfn2 --gbsa h2o -T 4`
Do the xyz coordinates as given in "struc.xyz" get used as…
-
**Describe the bug**
Fukui indices are bizarre and seem wrong.
For carbon monoxide, I get these indices:
```
# f(+) f(-) f(0)
1C -0.466 -0.500 -0.483
2O…
-
My compound has several -OH groups and I wanted to add the -OH sampling enhancement to a CREST conformational search. I checked the settings with a dry run (below) and the `-hflip` or `-noflip` flag d…
-
I am using a version of crest, with a custom wrapper around xtb program in order to refine energies at DFT level. That is: when my wrapper detects that xtb was called with "--opt" keyword, it runs the…
goxeq updated
5 months ago
-
I have tested the code in y enviroment. just wondering why i got this error in funnel definition in the nethadynamics funnel tutorial.
The step I am doing is
•••••••••••••••••••
# Load the system.
…
-
### Steps to reproduce the issue
```console
$ spack spec -I cp2k+cosma+libvori+mpi_f08+pexsi+plumed+pytorch+quip+sirius+spglib+ipo+elpa+dlaf+openmp build_system=cmake lmax=7 ^cosma+shared ^cmake/v…
-
In the metadynamics analysis tutorial, some sample input for the `HILLS` file is given:
```
#! FIELDS time phi sigma_phi height biasf
#! SET multivariate false
#! SET min_phi -pi
#! SET max_phi…
ekwan updated
10 months ago
-
hi all,
I'm running `GFN1-xTB` calculations (v0.3.0) via the Python API, and after fixing some weird numerical instability issues https://github.com/tblite/tblite/issues/103 I've got `GFN1-xTB` to …
-
I am running a simulation of a polymer in water. I am trying to calculate the free energy of the radius of gyration using ABF. I am using LAMMPS. I would like an F(Rg) curve as 5