Christian Seitz

Tips on combining features across systems

6

Hello, I have two systems, A and B. The only differences between the two are a few point mutations. After much analysis of the MD trajectories, I can say that...

System size limitation in writeNMD and/or NMWiz

19

Hello, I am trying to animate a system using ANM in the NMWiz plugin for VMD. I have tried two ways: 1) Create and save an ANM modes file ```...

AttributeError: module 'tmap' has no attribute 'Minhash'

3

I am trying to install tmap. After installing through pip, I get the error ```AttributeError: module 'tmap' has no attribute 'Minhash'```. I see that this issue previously created https://github.com/reymond-group/tmap/issues/22#issue-921161728 but...

Issues with python plotting graphs

4

Hello, After running chap and selecting water to analyze, I created the free energy profile, hydrophobicity profile, radius profile and solvent number density profile graphs from here: https://www.channotation.org/docs/plotting_python/ The free...

Standard library logic error (bug): (exception type: St12out_of_range) vector::_M_range_check: __n (which is 2) >= this->size() (which is 2)

12

Hello, I have tried running CHAP with this command: ``` chap -f ../../solvated_pores.trr -s ../../solvated_pores.pdb -sel-pathway 1 -sel-solvent 'Water' -pf-cutoff 0 -pf-init-probe-pos 133 112 70 ``` If I set the...