Skip to content

Commit

Permalink
Merge pull request #35 from dptech-corp/allybo-patch-2
Browse files Browse the repository at this point in the history
Update README.md
  • Loading branch information
Aunity authored Jun 20, 2023
2 parents 4f497cf + 73f7dbf commit c4da604
Showing 1 changed file with 4 additions and 4 deletions.
8 changes: 4 additions & 4 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -16,8 +16,8 @@ conda activate gbsa
pip install unigbsa gmx_MMPBSA>=1.5.6 lickit
```

### Install by dokcer images
You can also build a dokcer image using this file or pull from the docker hub `docker pull dockerymh/unigbsa`
### Install by docker images
You can also build a docker image using this file or pull from the docker hub `docker pull dockerymh/unigbsa`
```Plaintext
FROM continuumio/miniconda3
Expand Down Expand Up @@ -77,10 +77,10 @@ Frames mode detal_G(kcal/mole)
```
## Other Tools
This packge contains many command lines: `unigbsa-scan`, `unigbsa-pipeline`, `unigbsa-traj`, `unigbsa-pbc`, `unigbsa-buildtop`, `unigbsa-buildsys`, `unigbsa-md`.
This packge contains several commands: `unigbsa-scan`, `unigbsa-pipeline`, `unigbsa-traj`, `unigbsa-pbc`, `unigbsa-buildtop`, `unigbsa-buildsys`, `unigbsa-md`.
### unigbsa-scan
>An automatic parameter optimization prior to production MM/GB(PB)SA calculations.
>Perform an automatic parameter optimization prior to production MM/GB(PB)SA calculations.
```Bash
usage: unigbsa-scan [-h] [-i RECEPTOR] [-pd PROTDIR] [-l LIGAND [LIGAND ...]] [-ld LIGDIR] -e E -c PARASFILE [-o OUTDIR]
[-nt THREAD] [--verbose]
Expand Down

0 comments on commit c4da604

Please sign in to comment.