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Hi,
I am getting an error saying "Particle coordinate is nan" Error in prep.sh in the annealing to lambda step. Until then everything runs smoothly.
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Hi!
Opening this here since I think it will get more traction and will be easier to notice. I've seen that in a recent [pre-print](https://arxiv.org/pdf/2308.08671.pdf) were ATM is performed on the M…
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In offline discussion with @dgasmith, it sounds like a large portion of this code is fairly general and abstracts over several task-worker frameworks (e.g. Dask, Parsl, Fireworks, etc.).
Would it m…
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**Description**
I am trying to use openFF forcefields (Sage) to parameterize a molecular dynamics calculation of free energy of solvation of hydrofluorocarbons in ethanol through Gromacs. For di-,tri…
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I have been learning how to use OpenMM for alchemical free energy calculations, and the tutorial notebook here has been really useful. I refer back to it frequently for reference as I apply it to a mu…
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I'd like to propose we consider bringing in @egallicc's excellent Alchemical Transfer Method (ATM) plugin into the main OpenMM repo.
ATM has now been extensively validated for computing absolute ([…
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Any idea what might cause an error like this (on the Folding@home version, core22 0.0.14)?
```
Failed to create OpenCL context:
Error compiling kernel: "C:\Users\Owner\AppData\Local\Temp\OCL5264T24…
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Hi,
Good afternoon! I successfully performed the simulations test cases and did the analysis. I am trying to set up the systems for my own protein for relative binding free energy calculations. I n…
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I tried to run the first [OpenMM tutorial for alchemical free energy calculations](https://openmm.org/tutorials). I received the following error:
```
Traceback (most recent call last):
File "/…
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Hello, I only recently started to use your plugin. The examples ran without issue, and so did a custom complex, consisting of a protein and a small molecule.
I then also tried a cyclic peptide as a …