[gmx-users] error : One of the box lengths is smaller than twice the cut-off length
sri2201
penumutchu.srinivas at gmail.com
Tue Nov 13 09:20:34 CET 2012
Dear All ,
I am getting following error while trying the energy minimization by using
following command
gromacs-4.5.5/proj1% grompp -v -f minim.mdp -c protein-solvated.pdb -p
protein.top -o protein-EM-solvated.tpr
*ERROR 1 [file protein.top, line 6486]:*
ERROR: One of the box lengths is smaller than twice the cut-off length.
Increase the box size or decrease rlist.
*
mdp file information *
; Lines starting with ';' ARE COMMENTS
; Everything following ';' is also comment
title = Energy Minimization ; Title of run
; The following line tell the program the standard locations where to find
certain files
cpp = /lib/cpp ; Preprocessor
; 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 = 500 ; Maximum number of (minimization) steps to perform
nstenergy = 1 ; Write energies to disk every nstenergy steps
energygrps = System ; Which energy group(s) to write to disk
; Parameters describing how to find the neighbors of each atom and how to
calculate the interactions
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)
please suggest needful
Thanking you
--
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