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Good evening,
I have a few questions about ASH's default convergence choice when running QM/MM. I recall ORCATheory has an option for convergence threshold parameters, but the overall default be…
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### Description
Hi!
First of all, I wanted to say thanks to @j-wags for having a chat with us about OpenFF tools! We had a very productive conversation and he encouraged me to raise an issue here…
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Dear bespoke fit devs,
### Setup and how to reproduce
Ubuntu 18.04 LTS
Installation was the working consensus out of #183 , where psi4 version 1.6 was installed from the psi4 channel instead of…
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### The Suggestion
### Why Should It Be in the Mod?
I'm so fucking sorry Jodi xd
##…
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**Is your feature request related to a problem? Please describe.**
When you set up a system in OpenMM from a Forcefield object one can simply parse in varibles assciated with the nonbonded force.
…
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When running RF2AA with a protein and Fe-S cluster, I received the error "Failed to generate 3D coordinates of the molecule".
Presumably, this error occurs when generating conformers with OpenBarbell…
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JOSS Review: https://github.com/openjournals/joss-reviews/issues/6970
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Hi I looked through you submission. In ge…
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1. How is the displacement vector determined for each respective system? I noticed that for eralpha it is `displacement=("22.0" "22.0" "22.0")` whereas with CDK2 it is `displacement=("-20.0" "0.0" "-2…
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In #1861 while disallowing SMIRKS-based lookups I also removed support for int-based indexing into the parameter list, which I don't think should be considered unsafe.
```python
In [1]: from openf…
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Hi,
I am trying to visualize the electrostatic surface of several different kinds of molecules and some of them either contain polysaccharides (for example the protein MUC2, which is often O-glycosyl…