Hi all<br><br><br>In the following you can see the format of H-largebox.gro including my desired number of atoms, but when I apply the following grompp command with and with out maxwarn <br><br>I see the following error:<br>
-------------------------------------------------------<br>Program grompp, VERSION 4.5.4<br>Source code file: grompp.c, line: 1370<br><br>Fatal error:<br>There was 1 error in input file(s)<br>For more information and tips for troubleshooting, please check the GROMACS<br>
website at <a href="http://www.gromacs.org/Documentation/Errors">http://www.gromacs.org/Documentation/Errors</a><br>-------------------------------------------------------<br><br>"Rat-tat-tat Ka boom boom" (The Smashing Pumpkins)<br>
<br><br><br> genconf -f H.gro -nbox 10 100 100 -o H-largebox.gro<br>
> grompp -f minim.mdp -c H-largebox.gro -p topol.top -o HMin.tpr -maxwarn 1<br><br><br><br>Great Red Owns Many ACres of Sand<br>60000<br> 1DRG CAA 1 0.495 -0.175 -0.072 0.0000 0.0000 0.0000<br> 1DRG CAB 2 0.483 -0.311 -0.143 0.0000 0.0000 0.0000<br>
1DRG CAC 3 0.388 -0.406 -0.069 0.0000 0.0000 0.0000<br> 1DRG CAD 4 0.451 -0.463 0.058 0.0000 0.0000 0.0000<br> 1DRG CAE 5 0.352 -0.557 0.127 0.0000 0.0000 0.0000<br> 1DRG CAF 6 0.415 -0.613 0.255 0.0000 0.0000 0.0000<br>
2DRG CAA 7 0.495 -0.175 -0.072 0.0000 0.0000 0.0000<br> 2DRG CAB 8 0.483 -0.311 -0.143 0.0000 0.0000 0.0000<br> 2DRG CAC 9 0.388 -0.406 -0.069 0.0000 0.0000 0.0000<br> 2DRG CAD 10 0.451 -0.463 0.058 0.0000 0.0000 0.0000<br>
2DRG CAE 11 0.352 -0.557 0.127 0.0000 0.0000 0.0000<br> 2DRG CAF 12 0.415 -0.613 0.255 0.0000 0.0000 0.0000<br> 3DRG CAA 13 0.495 -0.175 -0.072 0.0000 0.0000 0.0000<br> 3DRG CAB 14 0.483 -0.311 -0.143 0.0000 0.0000 0.0000<br>
<br><br>Thanks <br><br>Nahid<br><br>