CSG_FLUCTUATIONS(1)

📦
version 2025.1 · 2 versions
, in debian trixie, ubuntu questing, ubuntu resolute

💖 CSG_FLUCTUATIONS(1) 💖

okay so bestie, welcome to the General Commands Manual entry for csg_fluctuations — she's part of the VOTCA package and she's here to count how much stuff wiggles around in little chunks of your simulation box. yes really. it's giving physics but make it cute. 🦋

✨ NAME ✨

csg_fluctuations — Part of the VOTCA package

🌸 SYNOPSIS 🌸

csg_fluctuations [OPTIONS]

csg_fluctuations [--help]

🎀 DESCRIPTION 🎀

so what she actually does is calculate density fluctuations in subvolumes of the simulation box. that's the whole main character job. 👑

and those subvolumes? you get options, bestie:

  • cubic slabs in the dimensions (x|y|z), or
  • spherical slabs measured with respect to either the center of box or a reference molecule.

pick your vibe, she'll slice accordingly. ✨

💅 OPTIONS 💅

Allowed options:

  • -h, --help — display this help and exit (the classic "help meee" move)
  • --verbose — be loud and noisy 🔊
  • --verbose1 — be very loud and noisy 🔊🔊
  • -v, --verbose2 — be extremly loud and noisy 🔊🔊🔊 (yes, "extremly", we keep it exactly as written, no cap)
  • --top arg — atomistic topology file

Fluctuation options:

  • --filter arg (=*) — filter molecule names
  • --rmax arg — maximal distance to be considered
  • --rmin arg (=0) — minimal distance to be considered
  • --refmol arg — Reference molecule
  • --nbin arg (=100) — Number of bins
  • --geometry arg — (sphere|x|y|z) take radial or x, y, z slabs from rmin to rmax
  • --outfile arg (=fluctuations.dat) — Output file

Mapping options:

  • --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

Trajectory options:

  • --trj arg — atomistic trajectory file
  • --begin arg (=0) — skip frames before this time (only works for Gromacs files)
  • --first-frame arg (=0) — start with this frame
  • --nframes arg — process the given number of frames

🫶 AUTHORS 🫶

Written and maintained by the VOTCA Development Team <devs@votca.org> — shoutout to the devs, they ate. 💜

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.

ngl bestie, read the license, it's literally right there. legal girlies stay winning. 💅

and that's the whole page fr fr. this was the csg_fluctuations User Manual brought to you by the VOTCA Development Team, filed under CSG_FLUCTUATIONS(1) — go calculate those fluctuations, you iconic lil scientist. 🎀✨🦋💖

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