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
11
questions
4
votes
1
answer
239
views
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 ...
- 2,031
6
votes
2
answers
576
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 ...
- 6,436
6
votes
1
answer
346
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 ...
- 21.9k
2
votes
0
answers
42
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 (...
- 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 ...
- 1,347
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 ...
- 1,938
6
votes
0
answers
86
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 ...
- 455
8
votes
1
answer
74
views
Error when using pycotem to index an electron diffraction pattern?
In the pycotem code, this error comes up when using the Diffraction GUI.
...
- 151
13
votes
1
answer
841
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 ...
- 131
11
votes
2
answers
574
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 ...
- 493
14
votes
3
answers
542
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 ...
- 21.9k