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Add json files for other UA force fields and lipids #44
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Samuli Ollila forked buildH and expanded |
We could cherry pick his commit and add it to master through a branch (like this) |
Waoo, very impressive technique 😎 !!! |
I'm on it, should we add also into this repo the others def files from this commit or is it unnecessary? |
Well, in principle all lipids in |
We have now progressed in adding also united atom trajectories in the NMRlipids databank with @larabort and we have come to the point that we would like to add trajectories for which json files are not yet available in here: https://github.com/patrickfuchs/buildH/tree/master/buildh/lipids Specifically we would be currently interested to add the following lipids simulated with the Berger force field:
I believe that it would be straightforward for @larabort to create the json files for these, but how should we proceed in practice in adding those into the BuildH program? |
It is always possible to build your own json file and supply it to buildh with the option
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So far in
dic_lipid.py
, we have only one UA lipid : Berger POPC. We also have CHARMM36-AA POPC, but it's an AA force field. This lipid is there because it was used to test whether the reconstruction from buildH gave a good match compared to an all-atom force field such as CHARMM36-AA.In this issue, I suggest to extend dic_lipids.py to :
We shall use autolipmap for building automatically these dictionnaries.
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