-
I'm still playing around, but here are some issues I found:
The `make` command fails with:
Step 2/5 : RUN addgroup mbuilds -g 20
---> Running in 20a3fe692185
addgroup: gid '20' in…
-
~~~
>> mbuild -setup
>> mcc -m 파일.m
~~~
-
Complete workflow: mbuild -> foyer -> parmed -> GMSO -> GROMACS
**mbuild:**
- [x] Small molecules in a box (user can select a molecule using SMILES string or from a pdb files (provided))
**fo…
-
**Bug summary**
I am trying to create a system and save a `.gro` file with `mbuild`. The process appears to work OK until the saving step. In the case of saving through `parmed`, it crashes part wa…
-
**Bug summary**
I get a pickling recursion error when trying to use multiprocessing in a script with an mBuild compound. Is this a bug in mBuild? Is there a better multiprocessing package or somethin…
-
Right now planckton-flow does not allow custom forcefields to be made. It would be nice to change this for new molecules we create in mbuild.
-
* Use antechamber + tleap to get some amber files
* Use mbuild + foyer + gaff-foyer to get some amber files
* Eyeball and compare the values
* Make two parmed structures [and commpare energies](htt…
-
Right now the charmm writer in mBuild isn't merged into the main branch. To avoid complications, @justinGilmer suggested we copy this code into the repository.
-
**Describe the bug**
I am trying to compile a test suite (C++) with assertions enabled but meson always added a compiler flag -DNDEBUG, thus deactivating all assertions. For meson configure, I used o…
-
**Describe the behavior you would like added to mBuild**
I need to ask somebody to migrate a small repo into an mBuild recipe and the best documentation (barring me explaining it myself) is buried in…