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L-BFGS-B keeps `m` vector pairs ``, where the oldest pair is discarded at every iteration exceeding `m`. I was wondering on an approach where L-BFGS-B could resume from `m` given vector pairs, with th…
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Hi everyone,
I'm conducting Solvation Free Energy calculations using QCG for several macromolecules in 100 solvent molecules. I'm curious if it's feasible to employ the GFN-FF method for the Final Ge…
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problems with bounds from: Gratton, S., Mouffe, M., Sartenaer, A., Toint, P. L., & Tomanos, D. (2010). Numerical experience with a recursive trust-region method for multilevel nonlinear bound-constrai…
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Hello! I use the open source code [mvs-texturing](https://github.com/nmoehrle/mvs-texturing), and it can use this code mapmap_cpu. I found a very strange question! I only add **#include ** in texrec…
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Hi,
I´m currently running some CREST runs with a non covalently bound complex made up of two molecules (currently both neutral)
As the molecules separate during a default CREST run I´m using th…
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Hi everyone,
In the very last geometry optimization, which is provided with vtight convergence creep by default, none of the 19 or (in the case of another molecule 129) were successfully optimized. N…
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Big picture and reviews (no specific models)
- [Predictive validity in drug discovery: what it is, why it matters and how to improve it](https://www.nature.com/articles/s41573-022-00552-x)
- [How …
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**Missing book link**
The section "Ordinary Differential Equations" has this description of the {rODE} package,
Package r pkg("rODE") (inspired **by** the book of Gould, Tobochnik and
…
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Some nonlinear problems can be very efficiently solved with non-standard methods, possibly abusing the specific structure of the problem. To allow users to efficiently utilize such methods in tandem w…
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For multilevel Gaussian models, the projection onto the full model could be instable, if not even incorrect:
```r
# Setup -------------------------------------------------------------------
def…