Hi everyone, I'm trying to reconstruct in GROMACS some LAMMPS simulation to compare between the two. I'm simulating a lipid bilayer system with 72 POPC lipids and 9072 water molecules, as well as a single lipid system (1 POPC molecule) and water only system (100 H2O molecules).
I try to use the same settings in GROMACS as in LAMMPS. However, in LAMMPS I have *kspace_style* to define a long-range solver and *kspace_modify* to set parameters used by the kspace solvers; but I'm not sure which command I should use for similar settings in GROMACS. (I have read the manual and searched online but haven't figured it out. Please accept my apology if this seems to be an obvious question). In details, these 2 commands in LAMMPS are: * - kspace_style pppm 1e-5 *(pppm is P3M algorithm, 1.0e-5 means that the RMS error will be a factor of 100,000 smaller than the reference force) * - kspace_modify diff ad *(*diff* keyword specifies the differentiation scheme used by the PPPM method to compute forces on particles, *ad* keyword means approach uses only 1 FFT to transfer information back to real space for a total of 2 FFTs per timestep). Please help me to get similar settings in GROMACS (e.g. which command should I use ?). Also, would it make a significant difference (e.g. in the energy of the molecules, in the output pressure, etc.) if I use PME instead of PPPM in GROMACS ? Thank you very much for your help. Best, Anh Vo -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
