Meiers Dixon
@meiers
I am a genius in-training
Joined Feb 10, 2024
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userguide.mdanalysis.org/stable/examples/quickstart.html
May 27, 2024
1
www.ncbi.nlm.nih.gov/pmc/articles/PMC8315955/
Mar 8, 2024
1
pubs.acs.org/doi/epdf/10.1021/acssynbio.5b00075
Feb 14, 2024
32
www.ncbi.nlm.nih.gov/pmc/articles/PMC3098680/
Feb 13, 2024
11
www.sciencedirect.com/topics/immunology-and-microbiology/restriction-site
Feb 13, 2024
1
pubs.acs.org/doi/suppl/10.1021/acssynbio.5b00075/suppl_file/sb5b00075_si_001.pdf
Feb 12, 2024
11
www.biorxiv.org/content/biorxiv/early/2021/06/21/2021.06.21.449321.full.pdf
Feb 11, 2024
2
www.researchgate.net/profile/Andreas-Kappler/publication/282529675_GEOMICROBIOLOGY_OF_IRON/links/59c643c3a6fdccc7191ea1b7/GEOMICROBIOLOGY-OF-IRON.pdf
Feb 10, 2024
52
The most straightforward way to write to a file that can only hold a single frame is to use the write() method of any AtomGroup. MDAnalysis uses the file extension to determine the output file format. For instance, to only write out the Cα
𝐶
𝛼
atoms to a file in GRO format:
ca = u.select_atoms('name CA')
ca.write('calphas.gro')
Trajectories
The standard way to write out trajectories is to:
Open a trajectory Writer and specify how many atoms a frame will contain
Iterate through the trajectory and write coordinates frame-by-frame with Writer.write()
If you do not use the context manager and the with statement below, you then need to close the trajectory with .close().
For instance, to write out the Cα
𝐶
𝛼
atoms to a trajectory in the XTC format:
ca = u.select_atoms('name CA')
with mda.Writer('calphas.xtc', ca.n_atoms) as w:
for ts in u.trajectory:
w.write(ca)
Analysis
MDAnalysis comes with a diverse set of analysis modules, and the building blocks to implement your own. (Please see a list of analysis tutorials in the user guide.)
The majority of these follow a common interface:
Initialise the analysis with a Universe and other required parameters.
Run th