Run torchmd without prior #27
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AntonioMirarchi
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what is the error? |
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It's probably trying to precompute the LJ params. They won't be used in the sim if you don't include any forceterms. As a quick fix you can include dummy values in the forcefield file. A proper solution needs to be implemented by @stefdoerr. But I'm not sure if it's worth the effort since we are aiming to run NNPs with openMM plugin (it's faster). |
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it's an if then, so it's probably worth it.
The if then is there for bonds, etc but not for LJ
…On Mon, Dec 5, 2022 at 11:25 AM Maciej Majewski ***@***.***> wrote:
It's probably trying to precompute the LJ params. They won't be used in
the sim if you don't include any forceterms. As a quick fix you can include
dummy values in the forcefield file. A proper solution needs to be
implemented by @stefdoerr <https://github.com/stefdoerr>. But I'm not
sure if it's worth the effort since we are aiming to run NNPs with openMM
plugin (it's faster).
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Hi, I'm trying to run torchmd loading a ckpt file from torchmdnet without prior. There is a problem when the code try to compute the LJ-term on line 106 of the parameters.py. We are using forceterms = [] in the conf file. So how can I run a MD loading all the parameters from the torchmd-net cktp without prior?
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