Hi, I used x2top to generate spc216.top. The spc216.gro file comes from Gromacs tutor directory. I use Gromacs 4.0.5 version. The command line is x2top -f scp216.gro -o scp216.top. The error message is
Can not find forcefield for atom OW-1 with 2 bonds Can not find forcefield for atom OW-4 with 2 bonds Can not find forcefield for atom OW-7 with 2 bonds Can not find forcefield for atom OW-10 with 2 bonds Can not find forcefield for atom OW-13 with 2 bonds Can not find forcefield for atom OW-16 with 2 bonds Can not find forcefield for atom OW-19 with 2 bonds Can not find forcefield for atom OW-22 with 2 bonds Can not find forcefield for atom OW-25 with 2 bonds Can not find forcefield for atom OW-28 with 2 bonds Can not find forcefield for atom OW-31 with 2 bonds Can not find forcefield for atom OW-34 with 2 bonds Can not find forcefield for atom OW-37 with 2 bonds ... ------------------------------------------------------- Program x2top, VERSION 4.0.5 Source code file: x2top.c, line: 207 Fatal error: Could only find a forcefield type for 432 out of 648 atoms ------------------------------------------------------- I don't want to use pdb2gmx to generate *.top file, because spc216 water is just a part of my system. Could anyone help me to resolve this problem? Thanks a lot! Best, Yi
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