CSG_DLPTOPOL(1)

💖 CSG_DLPTOPOL 💖

okay bestie, so this is part of the VOTCA package — it's a General Commands Manual page for csg_dlptopol, and it is genuinely about to make your topology life so much easier 🦋

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✨ NAME ✨

csg_dlptopol — Part of the VOTCA package 💅

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🌸 SYNOPSIS 🌸

csg_dlptopol [OPTIONS]

csg_dlptopol [--help]

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🎀 DESCRIPTION 🎀

So what this does, bestie, is it creates a dlpoly topology template based on an existing (atomistic) topology plus a mapping xml-file. That's the whole vibe. ✨

okay but for real though — the created template file needs to be inspected and amended by the user! like, do not just trust it and run off. it's giving draft, not final draft. 💀

Here's the little starter-pack of examples they gave us:

• csg_dlptopol --top .dlpf --out .dlpf --cg cg-map.xml — convert FIELD to FIELD_CGV using cg-map.xml 🔥
• csg_dlptopol --top FA-dlpoly.dlpf --out CG-dlpoly.dlpf --cg cg-map.xml
• csg_dlptopol --top FA-gromacs.tpr --out FA-dlpoly.dlpf --no-map

(yeah that middle one was wrapped all weird in the original, we fixed the vibes not the facts 🫶)

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💅 OPTIONS 💅

Allowed options, babes — here's the full roster:

• -h, --help — display this help and exit 🙈
• --verbose — be loud and noisy 📢
• --verbose1 — be very loud and noisy 📢📢
• -v, --verbose2 — be extremly loud and noisy 📢📢📢 (yes, "extremly", that's how it's spelled here, we don't make the rules 💀)

🍓 Mapping options 🍓

• --top arg — atomistic topology file
• --out arg — output topology in dlpoly format
• --cg arg — coarse graining mapping and bond definitions (xml-file)
• --map-ignore arg — list of molecules to ignore separated by ;
• --no-map — disable mapping and act on original trajectory

okay lowkey heads up: --top, --out and --cg show up right before the "Mapping options:" label in the original, and --cg, --map-ignore and --no-map sit under it — but the whole thing is one big "Allowed options:" list, so that's how we're serving it. ✨

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👑 AUTHORS 👑

Written and maintained by the VOTCA Development Team <devs@votca.org> 💖

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🌈 COPYRIGHT 🌈

Copyright 2009-2024 The VOTCA Development Team (http://www.votca.org)

Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at

http://www.apache.org/licenses/LICENSE-2.0

Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License. 🫶

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and that's the whole page, bestie — csg_dlptopol, part of the VOTCA package, straight out of the VOTCA Development Team's very own csg_dlptopol User Manual, manual page CSG_DLPTOPOL(1) 💖✨🎀 go forth and inspect that template, no cap 🔥