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- The project file contains a summer and winter stage. This creates a periodic boundary condition. These are usually applied to iMOD5's RIV and DRN package. We can imitate that behaviour with the ``re…
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I see `boundary = "0000"` - how to instead set periodic BC?
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### Documentation Link
https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/gmx_MMPBSA_running/
### Problem
Hi!
The doc I mention states that the input of the `gmxMMPBSA` requires the removal of …
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Can I just add lines below from pair_nequip to use virial for NPT simulations?
```
// Write forces and per-atom energies (0-based tags here)
if (vflag)
{
if (debug_mode)
printf("…
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Hi,
I have a few questions on spin polarized calculations in Cyclix:
1. I was going through the Cyclix code and could not find a routine for calculating atomic magnetization but the code prints …
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### Motivation
I could not find in the Issues or Linear Algebra section any reference to include standard iterative Krylov solvers (e.g., PCG, BICGSTAB, GMRES) in the stdlib library. I believe that i…
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Hi,
When running electrostatic simulations on NVIDIA H100 nodes (further details described in https://github.com/ECP-WarpX/WarpX/issues/5036), I encounter the following error during the final simul…
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In `src/endpoints/admin/quiz/create_question.rs` around line 68, it doesn't really makes sense: the next_quiz_question_id should not be the last_task_id + 1 but instead it should be the last_question_…
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Dear Teachers,
I have recently analyzed data concerning a floating wind turbine using openfast version 3.5. I opted for ElastoDyn + BeamDyn for the blades in a file with a .fst extension for struct…
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Hi, I would like to suggest two features. I couldn't find how to calculate the _molecular volume_ and SASA (_solvent-accessible surface area_) for a trajectory. Do you think those would be useful addi…