lammps data file in votca

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Siyu Ge

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Oct 11, 2019, 12:16:43 PM10/11/19

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Hello All, I have installed votca and I want to use votca to generate the coarse-grained potential for lammps running, I have read some questions in mailing list, but I am still puzzled by data file for lammps, how can I get the lammps data file,I have tried a method referred before, it was convert the gro file to get the coordniates, but the convert file doesn't include information like the data file in csg_tutorials/spce/ibi_lammps/spce.data So can anyone give me a solution to obtain the data file for lammps, Also if someone have complete process to run lammps input files using votca IBI method would be nice. Best regards, siyu

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Christoph Junghans

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Oct 11, 2019, 1:22:26 PM10/11/19

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Siyu,

On Fri, Oct 11, 2019 at 09:16 Siyu Ge <gesi...@163.com> wrote:

Hello All, I have installed votca and I want to use votca to generate the coarse-grained potential for lammps running, I have read some questions in mailing list, but I am still puzzled by data file for lammps, how can I get the lammps data file,I have tried a method referred before, it was convert the gro file to get the coordniates, but the convert file doesn't include information like the data file in csg_tutorials/spce/ibi_lammps/spce.data So can anyone give me a solution to obtain the data file for lammps, Also if someone have complete process to run lammps input files using votca IBI method would be nice. Best regards, siyu

There is no way to automatically generate these inputs as you will to pick a lot of the simulation settings according to your problem setup.

Christoph

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