When I set the *.mdp file as follows: <br> ; Steepest escent in vacuo<br> ; hyb2a<br> ;<br> ; Input File<br> ;<br> cpp = /usr/bin/cpp<br> constraints = none<br> integrator = steep<br> nsteps = 500<br> ;<br> ; Energy minimising stuff<br> ;<br> emtol = 1000<br> emstep = 0.01<br> nstcomm = 1<br> ns_type = grid<br> morse = no<br> coulombtype = Shift<br> vdw_type = Shift<br> rlist = 1.4<br> rcoulomb = 1.2<br> rvdw = 1.2<br> rcoulomb_switch = 1.1<br> epsilon_r = 6.0<br> Tcoupl = no<br> Pcoupl = no<br> gen_vel = no<br> <br> <br> for my run...the terminal gives an error as: <br> "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."<br> <br> What does this error mean..as i have not added any box yet.<br> <br> then i change the rlist to 0.3, & rcoulomb & rvdw to 0.2 and rcoulomb_switch & rvdw_switch to 0.1 . The error gets removed..but for
trying other values for these parametrs in between these and the initial values given in the mdp file above, the error reappears.<br> <br> Please tell the significance of all these parameter changes and ..the right path to follow<br> <br> Regards<br> nur<br> <br> <br> <p> 
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