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**Is your feature request related to a problem? Please describe.**
In bash, it is possible to declare an empty variable, like so:
#!/usr/bin/env bash
declare foo
foo="bar"
…
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I made a simple code (https://github.com/swillow/jax_amber/blob/main/jax_amber.py) to estimate the potential energies (bond/angle/torsion/LJ/Coulomb energies) after reading an amber prmtop file.
I wo…
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The needs are specific, just to move the discussions in another place, so we can focus in this repo in the compiler itself (and builtins).
The flow:
* [x] Wait for 0.3.5 release
* [ ] Merge all…
Mte90 updated
2 weeks ago
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When calculating the binding free energy change caused by mutation of protein amino acids using AMBER's TI for FEP, when calculating the complex, the energy calculated in a certain window is negative …
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In top of bash files is helpful to debug them, maybe an Amber parameter that add it automatically?
`set -x`
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Hi @huichenggong, thanks for the great step-by-step.
Can you help me out with this issue, I am getting a Python error when building Amber:
```
root@ip-10-0-2-203:~/amber20_src/build-001# pwd
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jorsj updated
11 months ago
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Only me.
**Is your feature request related to a problem? Please describe.**
Saw Julien publishing on simulations with a99sb-disp - https://github.com/paulrobustelli/Force-Fields
This ff is not c…
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It would be good to have API for monitoring and controlling Amber for Batteries, so that it can be better integrated with other automation.