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## Describe the bug
I am running a molecular dynamics (MD) simulation using mace_off for a PET and PETase docking result. After starting the simulation, the temperature becomes NaN, and the energy do…
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1. Testing GOSI10 with NEMO5 beta
- [x] NEMO5 beta released in on https://forge.nemo-ocean.eu/devs/ukmo/gosi/gosi/-/commits/5.0-beta?ref_type=tags
- [x] Create issue and branch on GOSI reposito…
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As I mentioned in #1830, many elixirs are still not working on Apple Silicon on multiple threads. To determine a definite list of elixirs, I started running all tests on 2 threads (ignoring allocation…
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Hi Max!
as I got to know that pyscf plugin for qiskit doesn't support yet periodic boundary conditions that is needed to simulate a slab (I am double checking in this issue https://github.com/qiski…
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What should I do if I sample models with parameters having flat priors? Because MCHMC needs to know the gradient and in this case the gradient will go to infinity...
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Hi everyone,
I was combining a `CustomNonbonbdedForce` for a generalized Lennard-Jones potential with a `CustomExternalForce` for shifted Lennard-Jones walls in OpenMM 8.1.1. When I ran my code for…
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Γ point calculations are known to converge slowly and non-monotonically to the thermodynamic limit of infinite system size at zero temperature. To achieve better convergence, twist-averaged boundary c…
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As @elliottslaughter asked, creating an issue to discuss the design and implementation of Regent support for the newly added compressed sparse instances in Legion and Realm.
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We should post papers to read here
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There seems to be some interest in having support for DPD. Most likely we would want to use the method described in http://arxiv.org/abs/cond-mat/0602523. It would involve writing a new Integrator t…