Dear Lammps_users
How to write the geometry into a PDB file. Pizza.py Toolkit can not work on my computer.
Can the command "dump" do it?
Best Regards
Zhenyu Yang
State Key Laboratory of Nonlinear Mechanics (LNM)
Institute of Mechanics, Chinese Academy of Sciences
No.15 Beisihuanxi Road
Beijing 100080, P. R. China
FAX: 010-62579511
[email protected]...
2006-05-16
LAMMPS cannot write PDB files. For Pizza.py to do it, you only
need 2 tools: dump and pdb. Did you try to launch Pizza.py
with only those 2 tools? (-t switch)
Steve
Zhenyu,
The "dump" command does not write in the pdb format.
You'll have to convert the dump files. I'd recommend
trying more to get Pizza.py to work, but there are
other tools that do conversion from LAMMPS output to
*.pdb format. See, for example, lammps2pdb.pl in the
tools/ch2lmp directory, or mkpdb.f in the tools/other
directory.
Paul
Dear Lammps_users
How to write the geometry into a PDB file.
Pizza.py Toolkit can not work on my computer.
Can the command "dump" do it?
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��Best Regards
��Zhenyu Yang
State Key Laboratory of Nonlinear Mechanics (LNM)
Institute of Mechanics, Chinese Academy of
Sciences
No.15 Beisihuanxi Road
Beijing 100080, P. R. China
FAX: 010-62579511
��[email protected]...
��2006-05-16
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