mass functions

Issue #21 resolved
Lars Skjærven created an issue

Proposing some new functions which should be around the corner:

  • aa2mass(pdb): takes input a pdb object, or a list of residue names. outputs residue mass.

  • atom2mass(pdb): takes input a pdb object, or a list of atom names. outputs atom masses. add function grpby similar to function dm.xyz.

  • nma(): in case of a non-standard residue type, it should be easier to add the residue mass.

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