Dear all, I am trying to perform IBI for a 500-mer polymer chain (Each monomer has 4 carbons and 6 Hs)
I have tabulated potentials from IBI for a 10-mer and 32-mer chain containing 320 atoms and I will use these potentials to simulate the 500-mer polymer. However, a 500-mer polymer contains 5002 atoms. I need conf.gro and topol.top to run the simulation. And for that I need to map the atomistic structure files. Making a mapp.xml file for 5002 atoms (Each bead is made of 3 carbon atoms and 4-5 Hs) and giving individual bonds and angles would be a tedious task. Is there a way, other than using a mapp file to produce conf.gro for coarse grained simulations. I have atomistic 500-mer chain simulations and 10mer-32mer CG simulation files. Thanks for any idea on this. -- 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/CAMpF9Q1MAJ1AfUrCCB%2BOv1UAqXNH9z1yAsC%3DC8QuZaEUmqdYig%40mail.gmail.com.
