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For the below molecule I get very strange MBIS charges with the combination of DDX implicit solvent and the `def2-TZVPPD` basis set compared to using `def2-TZVP`. I also only see this happen for mole…
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2 resonant forms of benzocyclobutadiene are assigned different hash keys.
![example](https://f.cloud.github.com/assets/3780620/2265565/684f0dc0-9e83-11e3-8d3c-5dd4bd42b873.png)
benzocyclobutadiene i…
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@leeping @MSchauperl @jchodera @davidlmobley @dgasmith
I'd like to restart the discussion of semiempirical charge methods, and how we can encode them in the SMIRNOFF spec.
Currently, users have…
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I've started investigating whether it's possible to run stable MD simulations using models trained on SPICE. I'm opening this issue as a place to describe my results and discuss approaches.
As a s…
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Hi, I have been trying to install Libcchem (downloaded on Sept 9, 2020.)
I use opensuse Leap 15.0
gfortran , gcc , g++ : version 7.4
CPU : intel i7
GPU : Nvidia GTX 1080ti
cuda 9.2
After s…
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Hello experts,
I've been trying to run simulations of proteins with a hybrid, both explicit+implicit, solvent model, but don't really know what is the right way to define the forcefield.
It is …
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Submitting Author Name: Kingslin Lv, Joyce Wang, and Allyson Stoll
Submitting Author Github Handle: @Kingslin0810, @jo4356, and @datallurgy
Repository: [chemcalculatorrr](https://github.com/UBC-MDS/…
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## Background
Diamond lattices are created by creating fully stretched polymer chains between crosslinker particles. It is sometimes desirable to compact the hydrogel to reduce pore sizes. There is…
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* operating system - Windows 10
* compiler - precompiled binary
* version - 2019 R1
```
$BASIS GBASIS=STO NGAUSS=3 $END
$CONTRL SCFTYP=RHF RUNTYP=HESSIAN TDDFT=NONE $END
$DFT DFTTYP=w…