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- [ ] This is a feature request
Dear LigParGen developers,
I want to simulate a large organic molecule (>200 atoms), but current version of LigParGen can only deal with molecules
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To help ensure that people are providing all the information required with a forcefield (e.g., Original source, who created it, etc.) it might be worth it to create what is basically just an XML vers…
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# Expected Behavior
When converting an AMBER system with non-default scale factors to GROMACS these are reset back to the amber defaults when I think they should be kept. The output grotop file has t…
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- [ ] I believe this to be a bug with LigParGen
- [ ] This is a feature request
## Issue Information
Software name & Version :
Method:
## Expected Behavior
## Actual Behavior
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-The Issue
I am attempting to simulate an NVT (and eventually NPT and GCMC) ensemble containing an amorphous polymer that uses the OPLSAA force field. Upon running the GPU version of the NVT executab…
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As far as I am aware Sire doesn't currently have data structures to describe virtual sites. Virtual sites are becoming more and more popular and are found in a growing number of topologies (e.g. GROMA…
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- [ ] I believe this to be a bug with LigParGen
- [ ] This is a feature request
## Issue Information
Software name & Version :
Method:
## Expected Behavior
Hi, i am having …
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**Description**
It would be useful, at least for fitting experiments, to use non-Lorentz-Berthelot mixing rules. This is already partially implemented by nature of Foyer's OPLS-AA using geometric mix…
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@fgrunewald @pckroon @ricalessandri thanks for all the help with gh-390 so far--I'm now stuck on the last step--generating the final SEBS polymer coordinate file with `gen_coords`. I ran into an issue…
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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…