Questions tagged [graphical-user-interface]

For questions about graphical user interface (GUI) which is a form of user interface where the user can interact with a software or a system using interactive visual components, instead of typed commands

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4 votes
1 answer
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Why does BURAI give the correct output file but wrong graph?

Edit3: HemanthHaridas' answer explained why BURAI gave me the result. However, when I opened the same output file using XCrySDen, I got a completely different result (the correct one). So, even though ...
Abdul Muhaymin's user avatar
6 votes
2 answers
1k views

A python compatible GUI chemical drawing library/software

So, I am developing a GUI for a python computational chemistry software (with PyQt5). The Qt part of the GUI will handle running the python software (calling the proper functions with proper arguments ...
S R Maiti's user avatar
  • 6,841
6 votes
1 answer
494 views

Free Graphical User Interface to prepare inputs for LAMMPS

Searching the LAMMPS site, I found some software capable to prepare LAMMPS inputs but they are not free and other software to analyze the output. I would like to know other package (with Graphical ...
Camps's user avatar
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2 votes
0 answers
58 views

CHARMM-gui creates empty space between LPS-s and terminates while building e. coli outer membrane with peptides above it [closed]

I'm trying to build outer membrane of e. coli with small peptides above it, with CHARMM-GUI. Peptides should be positioned above the membrane, but CHARMM-GUI creates space for them between LPS (...
multipole's user avatar
  • 121
20 votes
10 answers
5k views

GUIs for Quantum Chemistry... Where are they?

I have a general and maybe a little silly / funny question. Why don't most CompChem or QuantumChem software have a GUI? SIESTA is trying with Simune as far as I know, but even proprietary software ...
Elie H's user avatar
  • 1,412
14 votes
3 answers
2k views

How can I use a GUI on a supercomputer?

I am trying to make plots based to VASP simulation results, but I am struggling with how to download so much data from the server. A lot of examples on the internet are taught using the local desktop ...
Jack's user avatar
  • 2,027
6 votes
0 answers
92 views

Why does the GUI not run after the installation of FullProf Suite? [closed]

I installed Fullprof_Suite_March2021_Linux64.tgz in Ubuntu 18.04. I also installed "libmotif-common" libraries. But all the GUIs are not opening. Why is ...
Nithyadevi's user avatar
8 votes
1 answer
83 views

Error when using pycotem to index an electron diffraction pattern?

In the pycotem code, this error comes up when using the Diffraction GUI. ...
user3679's user avatar
  • 151
13 votes
1 answer
950 views

GUI for DFT calculations

I am a beginner in DFT. Can someone suggest a good DFT software with a GUI for simulating dipole moments and optical absorption spectra in an organic crystal? I have tried the Burai GUI of Quantum ...
Aswin Alex's user avatar
11 votes
2 answers
670 views

How to delete a selection with Avogadro2 (Ubuntu 20.x)?

For reason that I did not understand Avogadro has been phased out of Ubuntu 20.x and the available package Avogadro2 is instead another branch of the package, which ...
gluuke's user avatar
  • 493
14 votes
3 answers
599 views

Is there a (free) GUI to setup transport calculations using SIESTA?

I am very interested in doing transport calculation with SIESTA. My problem is that it is a little hard for me to understand and setup the input files to be used with TranSIESTA (the module that do ...
Camps's user avatar
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