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hi... i have been trying to do grompp for the following file but am getting this error:<BR>
There were 1 error(s) processing your input<BR>WARNING 3 [file "popc.top", line 32]:<BR> 7380 non-matching atom names<BR> atom names from popc.top will be used<BR> atom names from popc.pdb will be ignored<BR>
double-checking input for internal consistency...<BR>ERROR: The cut-off length is longer than half the shortest box vector or longer than the smallest box diagonal element. Increase the box size or decrease rlist.<BR>There were 3 warnings<BR><BR>
The grompp command i am using is:<BR>
grompp -f 7eq_w.mdp -c popc.pdb -p popc.top -o poc.tpr<BR>
<BR>
the inputs are:<BR>
<BR>
popc.mdp<BR>
<BR>
title = popc128a<BR>integrator = md<BR>define = -DPOSRES -DFLEX_SPC<BR>dt = 0.002<BR>nsteps = 25000<BR>nstxout = 500<BR>ns_type = grid<BR>pbc = xyz<BR>constraints = hbonds<BR>constraints_algorithm= shake<BR>coulombtype = PME<BR>vdwtype = cut-off<BR>rcoloumb = 1.4<BR>
Tcoupl = berendsen<BR>pcoupl = berendsen<BR>tau_t = 0.1 0.1<BR>tc_grps = POPC SOL<BR>ref_t = 300 300<BR>ref_p = 1.0<BR>pcoupltype = isotropic<BR>compressibility = 4.5e-5<BR>gen_temp = 300<BR><BR>
popc.top<BR>
<BR>
#include "ffgmx.itp"<BR>#include "lipid.itp"<BR>#include "popc.itp"<BR>
#ifdef FLEX_SPC<BR>#include "flexspc.itp"<BR>#else<BR>#include "spc.itp"<BR>#endif<BR>
#ifdef POSRES_WATER<BR>; Position restraint for each water oxygen<BR>[ position_restraints ]<BR>; i funct fcx fcy fcz<BR> 1 1 1000 1000 1000<BR>#endif<BR>
; Include generic topology for ions<BR>#include "ions.itp"<BR>
#ifdef POSRES<BR>#include "lipid_posre.itp"<BR>#endif<BR>
[ system ]<BR>; Name<BR>Pure DPPC bilayer with 128 lipids and 3655 water molecules<BR>
[ molecules ]<BR>; Compound #mols<BR>POPC 128<BR>SOL 2460<BR>
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