The modeller class allows the user to specify a forcefield when adding hydrogens. This pull request simply makes this argument available to the user when using pdbfixer.
There is also a small fix of trailing whitespace.
I used this in my research when adding hydrogens to protein structures before measuring their energy with the same forcefield. Specifying the forcefield in the pdbfixer meant I would have more reasonable hydrogen placements for downstream steps.
peastman
commented
1 year ago
The modeller class allows the user to specify a forcefield when adding hydrogens. This pull request simply makes this argument available to the user when using pdbfixer.
There is also a small fix of trailing whitespace.
I used this in my research when adding hydrogens to protein structures before measuring their energy with the same forcefield. Specifying the forcefield in the pdbfixer meant I would have more reasonable hydrogen placements for downstream steps.