-
1. Command
PyDP4.py -w moenas -m t -f mmff ANPN-D-4-60 NMRexp
2. Results
==========================
PyDP4 script,
integrating Tinker/MacroModel,
Gaussian/NWChem and DP4
v1.0
Copyrigh…
-
Hi @TobiasLe! I've been trying to modify dihedral_to_cartesian_diubi.py to generate conformations for a protein containing 196 residues from a trajectory I've obtained with GROMACS.
For now I've j…
-
Study and consider implementing this approach:
https://opus4.kobv.de/opus4-zib/frontdoor/index/index/docId/5573
There might be something to do about the interpretation of the resulting vectors in te…
-
This is more of a question than an issue. I am having a hard time figuring out how to tell nwchem to calculate not just the chemical shift for protons but also the coupling constants. How can I use th…
-
Hate to bother with more issues, but I'm only finding these because of how useful I've found ARAX/ARAX interface 😄
I tried running the following query for finding chemicals connected to SPMSY, which…
-
I have a single trajectory and a corresponding pdb file and I just want to try the tICA analysis on it. From msmb tICA help command I got the following inputs
-i INP, --inp INP Input dataset. T…
-
Hi,
I'm using tram estimator from PyEMMA (2.5.6) and computing mfpt with the msmobj which obtained from tram calculations. I found some problems and hope you can help me figure out.
A.) Here is…
-
At GOC 2019b in Berkeley, we briefly discussed providing these kinds of reactions with either more specific types, e.g. something along the lines of 'protein complex disassembly' for dissociation and,…
goodb updated
4 years ago
-
**Expected behavior**
Parallel computation (with 2 or more cores) of a rmsd matrix with `MDAnalysis.analysis.encore.confdistmatrix.get_distance_matrix()`.
**Actual behavior**
Running the …
-
# Title
- [x] Add FF version
- [x] Group → Initiative
Fixed in ded9b3c.
# Abstract
- [x] Typos & wording
- [x] Be specific about versions
- [x] Add charge and solvent models
# Introduct…