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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…
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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…
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**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…
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[1_traj_prepair_mstis.zip](https://github.com/openpathsampling/openpathsampling/files/9158803/1_traj_prepair_mstis.zip)
When I run ops with the trajectory file I generated, an error occurs at equilib…
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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
7 months ago
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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.
…
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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
11 months ago
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On my odyssey to document the contribution process, I'm stumped at finding an ergonomic way to be able to edit the Python wrapper. First, to get the documentation to build, the python library actually…
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Hi OpenMM team,
Thank you for your work. It's been a pleasure using your engine.
I'm running metadynamics calculation for PHI and PSI angles of disaccharides, however I've been facing some problem…
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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