Tony Yang
Tony Yang
Hi, We would like to request a new feature that puts the result from multiple steps in a workflow into a new directory. This would help dramatically with file organisation...
Came up during CollaborationFest 2019 discussion with @mr-c , @Arhodes-Broad , @rlupat when converting a WDL workflow that uses GCE to CWL workflow. More details coming soon...
Hello I'm trying to extract all interactions from the `ContactStore` object. However, the numbers from `index1` and `index2` do not seem to correspond to the atom numbering from `atomStore`? E.g....
Hello I understand that most PDB files do not contain hydrogens hence NGL connects the heavy atoms and labels it as a hydrogen bond. Would it be possible to tell...
**Is your feature request related to a problem? Please describe.** `qemu-guest` only supports `sudo` as a way of running with root privilege. Would be good if `doas` is supported too....
``` top = traj.top while True: top[":1"] ``` This would lead to crashes by using up all system memory. On pytraj 2.0.6
Hey, I'm very new to polyester! I tried to use `simulate_experiment` with both readlen=101 and error_model="illumina4". Polyester through me ``` Error in sample.int(length(x), size, replace, prob) : NA in probability...
Since I had to go through a few hurdles to setup `mdsrv` with `apache2` on my mac, I thought it would be useful to document the process and may contribute...
When importing a prmtop file, generated as part of the Amber toolkit, the protein's structure is not loaded and only a single atom is displayed as shown below. It's the...