I am looking at the hexane_cg.xml file in the tutorials, and I see that bead A1, B, and A2 have the same mapping called UNITY, and the weights assigned to that mapping is simply 1.
I dont understand how this works. In the simple hexane.xml file, I have to write down every single atom that corresponds to that bead, make sure I am assigning the right weight to each atom, and give it a particular name. My question is, why, when performing the CG potential optimization, it is the same mapping, and the weight is given as 1? For example, since beads A and B have different masses, I would expect you to have different maps, like you have in the original hexane.xml file. If I had a molecule which I have CG'd to beads A, B, C, D. For my molecule_cg.xml file for ibi, will I do the same thing as you have done in this example? Where the mappings have the same name? I would appreciate any advice you have for me! -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/a516c24a-6682-4a57-a11a-36e32cc7d3aen%40googlegroups.com.
