Conversation
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Per our conversation today, it seems like Gromacs and OpenMM both handle virtual sites similarly. the Not sure LAMMPS handles generic virtual sites (https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2014-2015/1869.html). For TIP4P, the virtual site atom isn't even supposed to be included in the data file and I guess is handled under the hood with |
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Based on recent discussion regarding the GMSO API, this PR will get refactored based on the following design decisions:
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Closing as we are working on this in #876 |
Really primitive
VirtualSiteclass. My plan was originally to inherit from theConnectionclass. However virtual sites are not technically connected to the other members, so I decided to create a new class. I could be doing this wrong though so feel free to provide any criticism/ feedback.In this class, I've separated out the attributes so that
virtual_siteandvirtual_site_membersare separate attributes. The underlyingvirtual_site_typeneeds work but hoping we can discuss this sometime.