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<< Trajectories from xTB package >>

2

Hello, I am using Pycontact for the first time. My molecular dynamic calculation where done with the xTB software. The trajectory format is just a XYZ-like file with each frame...

icamps

Atom selection error with gromacs trajectory

1

Hi, I am facing the following error on running the gromacs trajectory and tpr file in PYCONTACT. The atom selection command i used is selection1- segid seg_0_Protein_chain_A , selection2- segid...

Gsk468

Error: No module named 'MDAnalysis.core.Selection'

4

Hello I have installed Pycontact with the mentioned installation commands but I got the following error and I have Python 3 installed in my laptop also I can not find...

neginsafaei

ModuleNotFoundError: No module named 'MDAnalysis.core.Selection'

3

I have installed Pycontact as suggested from the Installiona Guilde: pip3.9 install cython pip3.9 install pycontact PyQt5 I am running Centos 8 When i run oycontact i get the followinfg...

GLamprinidis

VMD Control Panel error

2

Hello: Pycontact is a really nice program... you guys deserve the best. I'm facing a problem when trying to use the VMD Control Panel. PyContact connect without problems with VMD...

jomaldon

Edge Case in Definition of "Hydrogen Bond" vs "Other" Contact Type

2

First, thanks for this very nice tool, it's been very useful for my work. I think I have found an "edge case" though with the "determine_ctype" function inside Biochemisty.py. I...

RMCrean

  I'm new to MD, can anyone help me with this? I prepared the Martini CG input using Charmm martini membrane builder. I...

tjrong123

Hi everyone, I installed PyContact-1.0.4 in python 3.6 Anaconda environment and installation was successful. While invoking pycontact from terminal, I am getting error message showing ModuleNotFoundError: No module named 'MDAnalysis.core.Selection'...

k-guruprasad

Error while loading data

2

Hi there, I'm having some issues loading trajectories into PyContact and keep receiving the following error message: "Error while loading data: Probably you specified an atom selection with 0 atoms...

Maxim-93

Hi I am currently analyzing my simulation results, Pycontact is of great help for me in identifying the potential interactions from the trajectories. but unfortunately pycontact crashes very often for...

shalinim17