Dear Gromacs users, I got the following error when I tried to run grompp. ERROR 1 [file system.top, line 18]: ERROR: One of the box lengths is smaller than twice the cut-off length. Increase the box size or decrease rlist
I increased the box size and re-tried to run grompp,but it didn't work. The box size is 20*20*20 nm3. mdp file options are shown in below. Could you please anyone help me to solve this problem. Thank you. ; Define can be used to control processes define = -DFLEXIBLE ; Parameters describing what to do, when to stop and what to save integrator = steep ; Algorithm (steep = steepest descent minimization) emtol = 1.0 ; Stop minimization when the maximum force < 1.0 kJ/mol nsteps = 200 ; Maximum number of (minimization) steps to perform nstenergy = 10 ; Write energies to disk every nstenergy steps nstcalcenergy = 10 ; Calculate energy every step energygrps = System ; Which energy group(s) to write to disk nstxout = 100 ; Frequency of writing to .trr file ; Parameters describing how to find the neighbors of each atom and how to calculate the interactions cutoff-scheme = Verlet ns_type = simple ; Method to determine neighbor list (simple, grid) coulombtype = cut-off ; Treatment of long range electrostatic interactions rcoulomb = 1.0 ; long range electrostatic cut-off rvdw = 1.0 ; long range Van der Waals cut-off constraints = none ; Bond types to replace by constraints pbc = xyz ; Periodic Boundary Conditions (yes/no) -- 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.