Fatal error: Residue 'HFL' not found in residue topology database the portion of ffgmax.rtp file relevant is:
..... [ HFL ] [ atoms ] HHF HHF 0.725 0 FHF FHF 0.725 0 [ HIS1 ] ....... Atom types HHF and FHF are also defined in relevant .atp file. and a simple HF.pdb file is : ATOM 1 HHF HFL 1 0.000 0.000 0.000 1.00 0.00 ATOM 2 FHF HFL 1 0.091 0.000 0.000 1.00 0.00 ATOM 3 HHF HFL 2 0.291 0.000 0.000 1.00 0.00 ATOM 4 FHF HFL 2 0.291 0.091 0.000 1.00 0.00 after issue command "pdb2gmx -f HF.pdb", the following output is produced: .......Opening library file /home/fxu/gromacs/share/gromacs/top/ffgmx.rtp Opening library file /home/fxu/gromacs/share/gromacs/top/aminoacids.dat Opening library file /home/fxu/gromacs/share/gromacs/top/aminoacids.dat WARNING: masses will be determined based on residue and atom names, this can deviate from the real mass of the atom type Opening library file /home/fxu/gromacs/share/gromacs/top/atommass.dat Entries in atommass.dat: 178 WARNING: vdwradii will be determined based on residue and atom names, this can deviate from the real mass of the atom type Opening library file /home/fxu/gromacs/share/gromacs/top/vdwradii.dat Entries in vdwradii.dat: 28 Opening library file /home/fxu/gromacs/share/gromacs/top/dgsolv.dat Entries in dgsolv.dat: 7 Opening library file /home/fxu/gromacs/share/gromacs/top/electroneg.dat Entries in electroneg.dat: 71 Opening library file /home/fxu/gromacs/share/gromacs/top/elements.dat Entries in elements.dat: 218 Reading HF.pdb... Read 'Liquid HydroFloride - Yummie!', 4 atoms Opening library file /home/fxu/gromacs/share/gromacs/top/xlateat.dat 26 out of 26 lines of xlateat.dat converted succesfully Analyzing pdb file There are 1 chains and 0 blocks of water and 2 residues with 4 atoms chain #res #atoms 1 ' ' 2 4 All occupancies are one Opening library file /home/fxu/gromacs/share/gromacs/top/ffgmx.atp Atomtype 1 Reading residue database... (ffgmx) Opening library file /home/fxu/gromacs/share/gromacs/top/ffgmx.rtp Residue 98 Sorting it all out... Opening library file /home/fxu/gromacs/share/gromacs/top/ffgmx.hdb Opening library file /home/fxu/gromacs/share/gromacs/top/ffgmx-n.tdb Opening library file /home/fxu/gromacs/share/gromacs/top/ffgmx-c.tdb Back Off! I just backed up topol.top to ./#topol.top.11# Processing chain 1 (4 atoms, 2 residues) There are 0 donors and 0 acceptors There are 0 hydrogen bonds ------------------------------------------------------- Program pdb2gmx, VERSION 4.0.7 Source code file: resall.c, line: 426 Fatal error: Residue 'HFL' not found in residue topology database ------------------------------------------------------- "If You See Me Getting High, Knock Me Down" (Red Hot Chili Peppers) What is wrong here? Thanks, Feng Xu Postdoc @ Iowa State University
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