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Dear all,
It is my pleasure to introduce to you this test (beta) version of our GlycoShape database and toolbox for glycomics and glycoanalytics. GlycoShape is our open access (OA) online repo…
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Hi all,
I am currently utilizing OpenMM's Modeller and PDBFixer for preparing a protein model for molecular dynamics simulations. My workflow involves two major steps:
1. Adding the 'OXT' atom for…
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Hi everyone,
in `write_structure_block` function the `get_dimensionality` method from AiiDA's `StructureData` class is used to compute dimensionality and write Lammps input files. The problem is that…
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I understand the comment on other dimensions/units, but I think the time dimension is a bit special
because it goes across all simulators (involving some dynamics).
…
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### Name
Josh Vita
### Email
vita1@llnl.gov
### Dataset name
AIMD-Chig
### Authors
Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Yan Liu
### Links
* Publication: https://www.nature.com/arti…
jvita updated
9 months ago
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I'm in a situation where it is possible that a number of different i-pi simulations might be scheduled on the same node at the same time, each with a certain number of clients, and sometimes even with…
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https://www.biorxiv.org/content/10.1101/2023.10.03.560713v1
kntkb updated
10 months ago
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This is a meta-issue, which I am creating to capture user feedback on MPI C++ bindings.
I am moving this over from https://scicomp.stackexchange.com/questions/7978/what-features-do-users-need-from-…
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When I runs an Equilibration MD simulation (NPT ensemble)
The following problem appeared to me
TypeError: Unit "kilojoule/mole" is not compatible with Unit "kilojoule/(nanometer*mole)".
Best regard…
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is posible fix the COLAB to run molecular dynamics Protein-ligand in GROMACS?