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Hi LazarSoft,
you seem not to be maintaining this library anymore. I would like to help you or maybe even take the lead of the library.
What do you think of that ?
Best
UPDATE:
I've started a ne…
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Hello
I am trying to perform canonical MC calculations with A,B and vacancy (Va) as the components of the alloy at a certain temperature. So, my training DFT data contains structures li…
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The authors stated that ``The sphere has a radius of 1 Å, and 100 charges are placed randomly inside, representing the atoms in the solute.'' This is unphysical. There cannot be 100 atoms in a sphere …
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Migrating this comment rom @procacci in #9 here for better tracking:
> My feelings on this, future (bCDs), and on past (CB8) host-guest
> challenges are that the focus is too much on force fields …
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Hi,
Thanks for sharing the tool!
I have accounted the following error on "cannot import the xdatbus". I have pip install xdatbus with 3.12.0 python in the created environment and it is running i…
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I was running the following input as a test:
```set memory 4GB
molecule {
0 3
O -0.5974387171 -0.0000000000 0.0000000000
O 0.5974387171 0.0000000000 0.0000000000
}
set {
…
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I just realized we could include the [anisotropic long-range dispersion correction](http://pubs.acs.org/doi/abs/10.1021/jp0735987) in a very simple and inexpensive way via HMC: When we run the dynamic…
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Hi Hai,
I think I've installed everything to be able to use the pytraj module. Could you send me an example script to import a PDB (instead of the .nc and .parm7 files) in pytraj, score it, and acces…
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I am running temperature replica exchange simulations on small coarse-grained oligomer systems (containing a single chain), and have been using an ensemble validation check on the energies for thermod…
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