Moved on beyond the last posed question - figured out which options to clear. Now attempting to run csg_inverse per the water tutorial (using lastest VOTCA and Gromacs 5.0.2): ERROR 1 [file grompp.mdp]: With Verlet lists only cut-off and PME LJ interactions are supported ERROR 2 [file grompp.mdp]: With Verlet lists only cut-off, reaction-field, PME and Ewald electrostatics are supported grompp.mdp file in the ibi directory of the tutorial for lists, Electrostatics and VDW are as follows (I know there is a deprecation of group-based cut-offs in 5.0, but per the error it looks like Verlet is being invoked which I'm not so sure it is) Is this a grompp.mdp error or something with Votca? ; NEIGHBORSEARCHING PARAMETERS; nblist update frequencynstlist = 10; ns algorithm (simple or grid)ns-type = Grid; Periodic boundary conditions: xyz, no, xypbc = xyzperiodic_molecules = no; nblist cut-off rlist = 1; OPTIONS FOR ELECTROSTATICS AND VDW; Method for doing electrostaticscoulombtype = Userrcoulomb-switch = 0rcoulomb = 0.9; Relative dielectric constant for the medium and the reaction fieldepsilon_r = 1epsilon_rf = 80; Method for doing Van der Waalsvdw-type = User; cut-off lengths rvdw-switch = 0rvdw = 0.9; Apply long range dispersion corrections for Energy and PressureDispCorr = EnerPres; Extension of the potential lookup tables beyond the cut-offtable-extension = 1; Seperate tables between energy group pairsenergygrp_table = CG CG; Spacing for the PME/PPPM FFT gridfourierspacing = 0.12; FFT grid size, when a value is 0 fourierspacing will be usedfourier_nx = 0fourier_ny = 0fourier_nz = 0; EWALD/PME/PPPM parameterspme_order = 4ewald_rtol = 1e-05ewald_geometry = 3depsilon_surface = 0optimize_fft = no
-- 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 post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
