Repository navigation
Add host-guest system as an example? #86
Description
It would be great if we could add one or two of the CB7 host-guest systems from SAMPL that @bas-rustenburg and @pgrinaway are working on, since I think this would be a nice, simple system to study bimolecular association/dissociation with. @bas-rustenburg and @pgrinaway are setting this up for OpenMM in implicit and explicit solvent, so you can probably just use their input/output files for this and the OpenMM Amber inpcrd/prmtop reader.
Activity
jhprinz commentedon Nov 27, 2014
I definitely agree that will be a good size for a test system and we can use lots of different compounds. I will ask @bas-rustenburg tomorrow about the files and add it to the github
jhprinz commentedon Nov 29, 2014
Bas said that he is working on an implicit version and Patrick tries to setup the full atom one. As soon as we have something I will add it to the examples or better a
projectsfolder?bas-rustenburg commentedon Nov 29, 2014
Patrick knows most about this right now, but I'm working with him on accomplishing this.
jhprinz commentedon Dec 1, 2014
Spoke to Patrick and apparently he is almost ready.