CSG_REUPDATE(1)

📦
version 2025.1 · 3 versions
, in debian trixie, fedora 43, fedora 44, ubuntu questing, ubuntu resolute

💖 csg_reupdate — part of the VOTCA package 💖

okay so bestie, you found your way into the csg_reupdate manual page, section 1 of the General Commands Manual. she's a VOTCA girlie. let's get into it 🫶

✨ SYNOPSIS ✨

csg_reupdate [OPTIONS]
csg_reupdate [--help]

like, that's it. that's the whole entrance. options or --help, pick your fighter 💅

🌸 DESCRIPTION 🌸

she computes the relative entropy update. that's the whole description, no notes, we love a girl who gets straight to the point 😌✨

🎀 OPTIONS 🎀

allowed options, bestie. buckle up:

  • -h, --help — display this help and exit. the "help me help you" option 🥺
  • --verbose — be loud and noisy 🔊
  • --verbose1 — be very loud and noisy 🔊🔊
  • -v, --verbose2 — be extremly loud and noisy 🔊🔊🔊 (yes the original says "extremly", we respect her spelling, no cap)
  • --top arg — atomistic topology file (only needed for RE update). like, only when you're doing the RE update thing, otherwise she doesn't need it, iykyk

💜 RE Specific options 💜

the main character section, honestly:

  • --options arg — options file for coarse graining 🧚
  • --gentable arg (default =0) — only generate potential tables from given parameters, NO RE update! like she's just making the tables and dipping, that's all she's doing
  • --interaction arg — [OPTIONAL] generate potential tables only for the specified interactions, only valid when 'gentable' is true. so like, don't use her unless gentable is on, she will simply not work
  • --param-in-ext arg (default =param.cur) — extension of the input parameter tables 📥
  • --param-out-ext arg (default =param.new) — extension of the output parameter tables 📤
  • --pot-out-ext arg (default =pot.new) — extension of the output potential tables 🍓
  • --hessian-check arg (default =1) — disable the hessian check (mostly for testing). yeah she's a check-disabler, mostly a testing thing, don't make it weird

🧵 Threading options 🧵

  • --nt arg (default =1) — number of threads. one thread is default, give her more if you want her to go fast ⭐

🌈 Trajectory options 🌈

  • --trj arg — atomistic trajectory file 🦋
  • --begin arg (default =0) — skip frames before this time (only works for Gromacs files). gromacs girlies only, everyone else sit down
  • --first-frame arg (default =0) — start with this frame
  • --nframes arg — process the given number of frames. tell her how many and she'll do exactly that many, periodt

👑 AUTHORS 👑

written and maintained by the VOTCA Development Team <devs@votca.org> 💖 the icons, the legends.

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 the "AS IS" and "WITHOUT WARRANTIES" bit is doing a lot of heavy lifting there. no promises, bestie, read the whole License fr fr 🙈

and that's the whole page, babes 💅 this was the csg_reupdate User Manual, page CSG_REUPDATE(1), brought to you by the VOTCA Development Team 🌈 go compute something gorgeous 💖✨

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