Daniel R. Roe
Daniel R. Roe
E.g. sorted by a data set, random, etc.
Less than 3 atoms means the covariance matrix will not be properly populated and cause the calculation to fail.
Add support for the following trajectory formats: - [x] TNG format - [ ] MMTF format http://mmtf.rcsb.org/ - [x] Desmond DTR format
E.g. PDB 4PVM: https://www.rcsb.org/structure/4PVM
A lot of the framework is already there from the `rst` command. Will likely be easier to maintain, and will make it easy to add functionality like mask selection (to...
Currently you need to specify some sort of data set to cluster on, but it's not strictly necessary. Issue was raised by user Tim Davis on the Amber mailing list....
Now in Ang/(1/20.455) ps - users may want it converted.
Also, the fact that distances are not imaged by default should be stated in the manual.
Right now must be loaded with the `reference` command, which is not convenient.
Problem is related to `origincut` and `zcut` (stagger), which have different values for non-canonical pairs.