-
Notifications
You must be signed in to change notification settings - Fork 25
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
* Create schrodinger.md * add nav entry for new page * Update schrodinger.md fix typos * fixes for spellcheck test --------- Co-authored-by: Kilian Cavalotti <[email protected]> Co-authored-by: Kilian Cavalotti <[email protected]>
- Loading branch information
1 parent
51f2ecd
commit 39a3151
Showing
2 changed files
with
9 additions
and
7 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
|
@@ -18,3 +18,5 @@ MPI | |
NUMA | ||
PDU | ||
SMP | ||
Schrödinger | ||
OnDemand |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
|
@@ -2,7 +2,7 @@ | |
|
||
The [Schrödinger][url_schrodinger] suite is a commercial and licensed software | ||
used to simulate and model molecular behavior at the atomic level. | ||
Schrödinger's software tools include molecular dynamics simulations, quantum | ||
The Schrödinger software tools include molecular dynamics simulations, quantum | ||
mechanics calculations, virtual screening and visualization tools. | ||
|
||
### More documentation | ||
|
@@ -19,11 +19,11 @@ contact [Schrödinger support][url_schrodinger_support]. | |
[Stanford Libraries][url_sul] have purchased a site license for the Schrödinger | ||
suite. Please contact Stanford Libraries at [email protected] and CC | ||
{{ support_email }} if you would like to access Schrödinger on Sherlock: after | ||
we receive confirmation, your PI group will be granted access. on Sherlock. | ||
we receive confirmation, your PI group will be granted access on Sherlock. | ||
|
||
### Using Schrödinger | ||
|
||
You can use Schrödinger software fater having loaded the corresponding | ||
You can use Schrödinger software after having loaded the corresponding | ||
[software module][url_modules] with the `module` command. To load the current | ||
default version: | ||
|
||
|
@@ -77,7 +77,7 @@ $ maestro | |
``` | ||
|
||
You'll need to enable X11 forwarding in your initial connection to Sherlock, | ||
and request it as well for your job allocationi. | ||
and request it as well for your job allocation. | ||
|
||
Here are some example commands you can run: | ||
|
||
|
@@ -104,15 +104,15 @@ interface on your local machine's display. | |
scheduled computations are carried over on the cluster. | ||
|
||
|
||
For more information about X11 forwarding, you can refer to this [UIT | ||
page][url_x11]. | ||
For more information about X11 forwarding, you can refer to this | ||
[page][url_x11]. | ||
|
||
|
||
## Examples | ||
|
||
### batch job submission | ||
|
||
Here's an example [sbatch][url_sbatch] script, requesting 1 CPU, for 10 minutes | ||
Here's an example [batch][url_sbatch] script, requesting 1 CPU, for 10 minutes | ||
on the `normal` partition, that can be saved as `water.sbatch`: | ||
|
||
```bash | ||
|