CSG_ORIENTCORR(1)

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

💖 CSG_ORIENTCORR(1) 💖

okay so bestie, welcome to the General Commands Manual entry for csg_orientcorr, which is literally part of the VOTCA package. grab a strawberry 🍓 and let's get into it.

✨ SYNOPSIS ✨

csg_orientcorr [OPTIONS]

csg_orientcorr [--help]

🌸 DESCRIPTION 🌸

so what does this lil icon actually do? it calculates the orientational correlation function

<3/2*u(0)*u(r) - 1/2>

for a polymer melt, where u is the vector pointing along a bond and r is the distance between bond segments — and those segments are centered on the middle of the bond. no cap, that's the whole vibe. 👑

the output is two files:

  • correlation.dat — this one has the intra-molecular contributions in it 💅
  • correlation_excl.dat — here the inter-molecular contributions are excluded 🙈

🎀 OPTIONS 🎀

allowed options, babes. read them all, i'm not summarising, periodt.

🦋 Main character options

  • -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
  • --top arg — atomistic topology file

🧚 Neighbor search options

  • -c [ --cutoff ] arg (=1) — cutoff for the neighbor search
  • --nbins arg (=40) — number of bins for the grid
  • --nbmethod arg (=grid) — neighbor search algorithm (simple or grid)

💜 Threading options

  • --nt arg (=1) — number of threads

🌈 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> 🫶

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
okay so 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. (fr fr, that part matters 😭)

and that's the whole page, bestie ✨ this manual came to you from the VOTCA Development Team and it's the csg_orientcorr User Manual, stamped CSG_ORIENTCORR(1) — slay, go correlate some orientations 💖🎀🦋

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