Hi Justin, I added lines to ffnonbonded.itp. It resulted in following error. It has some warnings and an error. I am interested in error. After that I will look at the warnings. In which file we may have an error? It is not specified.
best wishes trevor Generated 335790 of the 335790 non-bonded parameter combinations Generating 1-4 interactions: fudge = 0.5 Generated 335790 of the 335790 1-4 parameter combinations Excluding 5 bonded neighbours molecule type 'ICE' Excluding 3 bonded neighbours molecule type 'Protein' Excluding 2 bonded neighbours molecule type 'SOL' Warning: atom name 170 in topol.top and final2.gro does not match (H1 - CA) Warning: atom name 171 in topol.top and final2.gro does not match (H2 - C) Warning: atom name 172 in topol.top and final2.gro does not match (H3 - O) Warning: atom name 173 in topol.top and final2.gro does not match (CA - CB) Warning: atom name 174 in topol.top and final2.gro does not match (HA - CG) Warning: atom name 175 in topol.top and final2.gro does not match (CB - CD1) Warning: atom name 176 in topol.top and final2.gro does not match (HB1 - CD2) Warning: atom name 177 in topol.top and final2.gro does not match (HB2 - HA) Warning: atom name 178 in topol.top and final2.gro does not match (CG - HB1) Warning: atom name 179 in topol.top and final2.gro does not match (HG - HB2) Warning: atom name 180 in topol.top and final2.gro does not match (CD1 - HG) Warning: atom name 184 in topol.top and final2.gro does not match (CD2 - HD21) Warning: atom name 185 in topol.top and final2.gro does not match (HD21 - HD22) Warning: atom name 186 in topol.top and final2.gro does not match (HD22 - HD23) Warning: atom name 187 in topol.top and final2.gro does not match (HD23 - H1) Warning: atom name 188 in topol.top and final2.gro does not match (C - H2) Warning: atom name 189 in topol.top and final2.gro does not match (O - N) Warning: atom name 190 in topol.top and final2.gro does not match (N - CA) Warning: atom name 191 in topol.top and final2.gro does not match (H - C) Warning: atom name 192 in topol.top and final2.gro does not match (CA - O) (more than 20 non-matching atom names) WARNING 2 [file topol.top, line 39]: 184 non-matching atom names atom names from topol.top will be used atom names from final2.gro will be ignored There were 2 warnings ------------------------------------------------------- Program grompp, VERSION 4.5.3 Source code file: grompp.c, line: 1356 Fatal error: There was 1 error in input file(s)
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