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The thing is to kept the same colors for "=" and parameter values but to add different colors for parameter names regarding the categories:
; VARIOUS PREPROCESSING OPTIONS
; RUN CONTROL PARAMETERS
; …
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Here a proposal for a feature enhancement:
My understanding is that @oadoug and @jamesgardner1421 have already implemented a 2TM-MDEF dynamics approach, so given a T_el(t) profile, MDEF dynamics …
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Right now, the integrator is chosen globally (via integ_switch).
Specific intregrators contain their own loop over all particles.
This has two weaknesses:
* some common functions like Verlet list upd…
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BAOAB http://doi.org/10.1063/1.4802990
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Many methods require only a small subset of particle properties and only traverse the particles in forward direction.
Example: Electrostatics reads positions and charges, writes forces.
Currently,…
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Hi,
love your modules!!
I've been wanting something like Ornstein-Uhlenbeck or Langevin dynamics for some time. My request is to add inertia to your Ornstein Uhlenbeck. I'm thinking of a modul…
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While trying to do some non-equilibrim simulation, I found that DrudeNoseHoover thermostat sometimes shows funny results. Do I have any way to use Nose-Hoover thermostat together with SCF for Drude sy…
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Hello, I was having a look at your interesting paper and code and I was wondering if it would be difficult to include the noise terms of the quantum Langevin equations into the derivation? It would be…
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https://ubc-vision.github.io/3dgs-mcmc/
This paper introduced a new conceptual model for how to view the process of gaussian splat optimization and then used that to guide several improvements to t…
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Hello,
I am interested to use AdresS in Gromacs, and this module is very helpful. I want to compare the regular smooth AdresS with the abrupt AdresS. Do these steps work also with the unpatched Gro…