On Sun, Apr 9, 2023 at 9:01 AM Ran Zhao <[email protected]> wrote: > > Hello, I am preparing to simulate the polymer in a water solution using the > Martini force field. > In the simulation model, I want to set a specific tabular potential between > water beads. And other beads still follow the martini force field. > > In gromacs, when one wants to use tabular potential, some lines should be > added in .mdp file: > vdwtype = User > rvdw = 1.0 > energygrps = POL (the name of type of water bead) > energygrp_table = POL POL > the mdrun command will read the table_POL_POL.xvg > But, I want mdrun to read the force field of other beads from the martini > .itp file. > Is it possible for me to do this in gromacs? I think this is more a question for the gromacs mailing list, but as far as I know you cannot mix tabulated with non-tabulated interactions. You can still make that work as Gromacs will read a standard LJ 6-12 table (table.xvg) for all groups that aren't covered by the pairs in energygrp_table though.
Christoph > Looking forward to and thank you for your answer > > Sincerely yours > Ran > > -- > 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/71011040-e124-43cd-951d-c5b5759c122bn%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- 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/CAHG27e6Pg4vh4O-xkHwyfhPX_27gtWF%2BVtMCJSEj5iN7hwQCHg%40mail.gmail.com.
