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fgrunewald / Martini_PolyPly

Tool for generating MARTINI Polymer itps and structures
GNU General Public License v3.0
15 stars 3 forks source link

Allow for custom connectors #4

Closed fgrunewald closed 6 years ago

fgrunewald commented 7 years ago

For the block-copolymer generation, at the moment essentially two topologies are merged but the atoms stay disconnected. It would however be better to have some default connectors and a custom input of connectors.

fgrunewald commented 6 years ago

The program now takes bonded types for linkage, which have to be specified in a separate itp file. Although this works it looks quite ugly. In addition no defaults are implemented and some formatting things could be done more consistently. So the issue stays open for now.

fgrunewald commented 6 years ago

This small issue got moved to the project section.