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Dear All!
I successfully installed GROMACS 2021.4 together with plumed 2.7.4.
```
1 :-) GROMACS - gmx mdrun, 2021.4-plumed-2.8.0 (-:
```
However, when I want to run a meta…
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### Bug summary
Hi,
I have installed the Deeomd-kit package from the **deepmd-kit-2.1.3-cpu-Linux-x86_64.sh**. I also trained a model. But when I run lammps, I encounter one problem:
**ERROR: Un…
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The current configuration for calling information from GAP only allows for you to call one group at a time, but we aim to allow for lists of groups which meet certain parameters. The group propertie…
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I'm interested in using martinize2 to generate the force field for the new Martini 3 force field.
The command recommended by the nature method paper SI, at page 96 is:
```
martinate.sh -f 2oar.…
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When the workflow reaches `mmCIF CREATED`, the `pdb-submitter` cannot edit records that are already created (only the curator can). But the user is still able to add records.
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`write_gsd` doesn't work if masses aren't set in the topology.
```
129 masses = np.array([site.mass for site in top.sites])
130 masses[masses == 0] = 1.0
--> 131 gsd_snapshot.particles.mass…
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Thank you for your great work on this library @Gabri95! I observed some behavior regarding the implemented `R2` convolution layer and was wondering if you know why this is happening.
I'm using the …
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```
RuntimeError: Range Error
idx
Violation occurred on line 206 in file Code/GraphMol/ROMol.cpp
Failed Expression: 39 < 39
RDKIT: 2021.09.3
BOOST: 1_74
…
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### Bug summary
run pbsa compute successfully, but an error occur when compute nmode entropy.
Error is "Found an invalid periodicity in the prmtop file: 60"
I have noted that, : pbsa compute vi…
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A vertical tail wing (of an aircraft, NACA 0012) is simulated in OpenVSP, 3.27.1-win64.
The angle in z (deflection) is changed from -10° to +10°
One would expect the results to be symmetric, however…