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```
What steps will reproduce the problem?
1. Entered a small pdb file of a ligand
2. Typed acpype.py -i ligand.pdb
What is the expected output? What do you see instead?
The topology of the ligand…
-
```
What steps will reproduce the problem?
1. Entered a small pdb file of a ligand
2. Typed acpype.py -i ligand.pdb
What is the expected output? What do you see instead?
The topology of the ligand…
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**Describe the bug**
_originally posted by Bill Swope_
> Alberto and I have been looking at dipole moments for our neutral benchmark molecules and have discovered several issues that we feel shoul…
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I just realized that antechamber can not be executed at the concurrently at the same folder.
For each ligand it generates a number of temporary files with the same name
Quick solution could be r…
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Hi!
Would a public API make the reading of forcefield types and parameters easier?
Especially, what could be achieved by:
```
# import template generator
from openmmforcefie…
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A error was prompted in the following:
2022-09-08 11:27:09,197: Setting CUDA platform to use precision model 'mixed'.
2022-09-08 11:27:09,319: Single node: executing
2022-09-08 11:27:09,320: Run…
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Something we should add (maybe not urgently) is tools for producing topologies - Antechamber, PRODRG etc. Would be handy for simulating protein-ligand complexes for example.
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The workflow we've been using with OPLS doesn't work for most forcefields. In Amber, for example, non-bonded VdW and bonded interactions are specified through atomtyping but partial charges are assign…
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Otherwise, it seems like `antechamber` vomits a bunch of intermediate files everywhere in the working directory by default.
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I've created a test conda package and uploaded it to binstar.
Give this a try (assuming you have already installed and initialized `conda`):
```
conda config --add channels https://conda.binstar.org…