marrink-lab / polyply_1.0

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Apache License 2.0
119 stars 21 forks source link

Box from coords #321

Closed fgrunewald closed 10 months ago

fgrunewald commented 1 year ago

Implements new logic for handling boxes. Boxes are either defined via CLI or via provided starting coordinates. If they conflict the box with starting coordinates is taken. The 'dens' flag is completely ignored if the starting coordinates provide a box. Should this raise a warning???

This PR depends on vermouth PR #516 that implements reading of boxes.