Multi dihedral allowed#83
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maxfidi wants to merge 20 commits intoMartini-Force-Field-Initiative:mainfrom
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Multi dihedral allowed#83maxfidi wants to merge 20 commits intoMartini-Force-Field-Initiative:mainfrom
maxfidi wants to merge 20 commits intoMartini-Force-Field-Initiative:mainfrom
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…residue now. This is important to molecules where the same atoms are repeated in multiple residues
… in ff_assess to a regex and excluded numbers before the group name from matches. This ensures that for the group 2_12_BB_SC, the file 12_12_BB_SC is not matched.
…non-zero to values ~1% of the peak. this is more robust to some random noise, compared to the old implementation
…han one file are found
…otter_distance_distribution function
…actions that dont use angles. This is important as we give a float as step size and that ought to be done via np.linspace, because np.arange has instabilities for floats. This results in uneven domains for later comparissons of distance dependent interaction types.
… thorugh the flag in ff_assess. This corresponds to Chris's comment on March 14th.
…ation Criterion during dihedral fitting --> this allows to have multiple dihedrals without the AIC penalty
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Hi this may be me just very tired.
But I've implemented a new flag to ff_inter if one wants to get rid of the akaike information criterion (AIC) for multi-dihedral fitting (it causes that it is very hard to get a multi-dihedral fit on polymers). But we have seen that it is favourable to use one multi-dihedral in the backbone. So I think it would be good to have the option to remove the AIC.