Hello Sue, sorry for the late reply. Votca-xtp has nearly the same functionality as votca-ctp so it should just work. This tutorial is roughly what you are looking for https://www.votca.org/xtp-tutorials/LAMMPS_KMC.html.
Sue A.E. schrieb am Samstag, 6. Mai 2023 um 16:52:47 UTC+2: > Dear All, > > I have a general question about charge mobility modeling. > > I need to do charge transport mobility (holes) calculations for an organic > molecular system. Would that be possible with the VOTCA-XTP? (I know that > votca-ctp was the original charge transport code but I am interested in > internal DFT capability of XTP.) > > If so, is the workflow would be similar to QMMM + KMC tutorials ( > https://www.votca.org/xtp-tutorials/QMMM_GROMACS.html) with the hole > couplings? Are there any caveats? > > Thank you very much! > Sue > -- 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/da08b706-0de5-47e8-90a4-9cf9b837cf74n%40googlegroups.com.
