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Hi,
I've been trying to run QCG calculations for a small organic molecule using CREST 3.0., but I keep encountering the trial MTD convergence error (after the "quantum cluster growth: GROW" part), re…
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If the unit of the wave amplitude in the z-direction is meters, then is the …
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**These comments were originally made October, 2015. I'm moving them over as is, though I'm not sure if they all still apply.**
**Here was my original comment.**
From my email:
In trying to m…
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Can I get an update on the latest protocol recommendations (at least in the saltswap context) in terms of number of perturbation vs propagation kernels? As I understand it the issue is that perturbati…
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A user reported the following for the Java sim:
> I was hoping to use the "Fluid Pressure and Flow" sim in my class this week (and I still might), but I think there is some wrong physics. If I turn…
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This issue is for the discussion of the second problem, which is mainly about the strategies for deciding simulation parameters for 2D alchemical metadynamics for the CB8-G3 system.
Briefly, the q…
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The old logo is great but its age is apparent on it:
We also do not h…
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Hi everyone,
I'm interested in evaluating the single-point energy of a system with Drude particles, where the Drude particle positions are optimized by SCF (self-consistent field, also equivalent to …
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### -> submitter ORCID (or name)
0000-0002-2207-6837
### -> slug
sachau-2022-icesheet
### -> license
CC-BY-4.0
### -> alternative license URL
_No response_
### -> model category
community ben…