WARNING: cannot create topology for topology withmultiple molecules, using only first molecule

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shu zong

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Nov 16, 2023, 6:14:19 AM11/16/23

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Dear teacher, hello. I'm using the command csg_gmxtopol --top topol.tpr --cg propane.xml --out out.top to generate a coarse-grained top file, but I'm getting an error.

WARNING: cannot create topology for topology withmultiple molecules, using only first molecule
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Christoph Junghans

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Nov 16, 2023, 12:04:35 PM11/16/23

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On Thu, Nov 16, 2023 at 4:14 AM shu zong <qingc...@gmail.com> wrote:

Dear teacher, hello. I'm using the command csg_gmxtopol --top topol.tpr --cg propane.xml --out out.top to generate a coarse-grained top file, but I'm getting an error.
WARNING: cannot create topology for topology withmultiple molecules, using only first molecule

As the message says it is only a warning, not an error. If you have multiple molecules you will need to do one at the time and then merge them by hand.

Christoph

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