nur avneet wrote:
for my run...the terminal gives an error as:
"the cut off length is longer then half the shortest box vector or
longer then the smallest box diagonal element. Increase the box size or
decrease the rlist."
Actually this error message is from grompp and it means what it says.
When I set the *.mdp file as follows: ; Steepest escent in vacuo ; hyb2a ; ; Input File ; cpp = /usr/bin/cpp constraints = none integrator = steep nsteps = 500 ; ; Energy minimising stuff ; emtol = 1000 emstep = 0.01 nstcomm = 1 ns_type = grid morse = no coulombtype = Shift vdw_type = Shift rlis
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