<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt"><div>Hey all,</div><div><br></div><div> I am trying to pdb2gmx a pdb file using the 43a1 force field and despite my checking the .atp and .rtp files, I still get the following error . . .</div><div><br></div><div><div>Back Off! I just backed up posre_A.itp to ./#posre_A.itp.2#</div><div>Processing chain 2 '+' (2 atoms, 1 residues)</div><div>There are 0 donors and 0 acceptors</div><div>There are 0 hydrogen bonds</div><div>Warning: 'ZN2' not found in residue topology database, trying to use 'ZN2+'</div><div><br></div><div>-------------------------------------------------------</div><div>Program pdb2gmx, VERSION 3.3.3</div><div>Source code file: ../../../src/kernel/pdb2gmx.c, line: 421</div><div><br></div><div>Fatal error:</div><div>Atom ZN2 in residue ZN2+ 1 not found in rtp
entry with 1 atoms</div><div> while sorting atoms</div><div>-------------------------------------------------------</div><div><br></div><div><br></div><div><b>BUT . . . . I thought I DID use ZN2+. </b> </div><div><br></div><div>ATOM 1912 CG2 ILE A 240 22.637 28.530 -5.925 1.00 16.18 .000 </div><div>ATOM 1913 CD1 ILE A 240 22.075 30.322 -3.413 1.00 16.47 .000 </div><div>ATOM 1914 ZN2+ ZN2+ A 241 11.832 23.652 11.052 1.00 20.05 .000 </div><div>ATOM 1915 ZN2+ ZN2+ A 242 11.551 25.149 14.101 1.00 23.28 .000 </div><div>ATOM 1916 O HOH A 243 11.793 23.332 13.260
1.00 19.06 .000 </div><div>ATOM 1917 HW1 HOH A 243 12.609 23.332 13.837 1.00 0.00</div><div>ATOM 1918 HW2 HOH A 243 10.977 23.332 13.837 1.00 0.00</div><div>END</div><div><br></div><div>Any guidance you could provide would be appreciated.</div><div><br></div><div>Thanks, Marc</div></div><div style="position:fixed"></div></div></body></html>