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Interop: Gromacs ITP files #95

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mattwthompson opened this issue Jan 28, 2021 · 2 comments · Fixed by #1119
Closed

Interop: Gromacs ITP files #95

mattwthompson opened this issue Jan 28, 2021 · 2 comments · Fixed by #1119
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gromacs relating to GROMACS
Milestone
0.4.1

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@mattwthompson
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It might be nice to support writing out to ITP files, which could help against data explosion and the atom type compression problem.

https://manual.gromacs.org/documentation/current/reference-manual/topologies/topology-file-formats.html#molecule-itp-file
@IAlibay
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IAlibay commented Nov 28, 2022 •
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Just wanted to comment here, support for writing out ITP files would be hugely helpful from the OpenFE standpoint. Without them it becomes quasi-impossible to do topology-based alchemical transformations in gromacs (which is unfortunately the only way we can properly do alchemistry at the moment).

@j-wags j-wags mentioned this issue Mar 3, 2023
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@mattwthompson mattwthompson added the gromacs relating to GROMACS label Feb 7, 2024
@mattwthompson mattwthompson mentioned this issue Oct 29, 2024
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@mattwthompson mattwthompson mentioned this issue Dec 4, 2024
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@mattwthompson mattwthompson added this to the 0.4.1 milestone Jan 10, 2025
@mattwthompson
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Look for these change in 0.4.1

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Optionally write GROMACS topologies as multiple .itp files openforcefield/openff-interchange
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@mattwthompson @IAlibay