SPARTA+: Difference between revisions

Latest revision as of 13:55, 6 June 2022

Description

SPARTA+ employs a well-trained neural network algorithm to make rapid chemical shift prediction on the basis of known structure. The trained neural network yields rapid and accurate chemical shift prediction for backbone and 13CB atoms.

Required Modules

modules documentation

Serial

sparta+

System Variables

SPARTAP_DIR
SPARTA_DIR
HPC_SPARTAP_DIR - installation directory
HPC_SPARTAP_BIN - binary executable directory

@@ Line 1: / Line 1: @@
-== Introduction  ==
+__NOTOC__
+__NOEDITSECTION__
+[[Category:Software]][[Category:Chemistry]]
+{|<!--Main settings - REQUIRED-->
+|{{#vardefine:app|SPARTA+}}
+|{{#vardefine:url|http://spin.niddk.nih.gov/bax/software/SPARTA+/}}
+|{{#vardefine:exe|1}} <!--Present manual instructions for running the software -->
+|{{#vardefine:conf|}} <!--Enable config wiki page link - {{#vardefine:conf|1}} = ON/conf|}} = OFF-->
+|{{#vardefine:pbs|}} <!--Enable PBS script wiki page link-->
+|{{#vardefine:policy|}} <!--Enable policy section -->
+|{{#vardefine:testing|}} <!--Enable performance testing/profiling section -->
+|{{#vardefine:faq|}} <!--Enable FAQ section -->
+|{{#vardefine:citation|}} <!--Enable Reference/Citation section -->
+|}
+<!-- ########  Template Body ######## -->
+<!--Description-->
+{{#if: {{#var: url}}|
+{{App_Description|app={{#var:app}}|url={{#var:url}}|name={{#var:app}}}}|}}
-'''SPARTA+''' , SPARTA+ employs a well-trained neural network algorithm to make rapid chemical shift prediction on the basis of known structure. The trained neural network yields rapid and accurate chemical shift prediction for backbone and 13CB atoms.
+SPARTA+ employs a well-trained neural network algorithm to make rapid chemical shift prediction on the basis of known structure. The trained neural network yields rapid and accurate chemical shift prediction for backbone and 13CB atoms.
-== Version 2.60  ==
+<!--Modules-->
+==Required Modules==
+[[Modules|modules documentation]]
+===Serial===
+*sparta+
-=== Installation Directory===
+==System Variables==
-<pre>
-/apps/sparta+/2.60 ----- Binary installation from released packages.
-</pre>
-==Execution Instruction==
+* SPARTAP_DIR
-*To use SPARTA+ on HPC systems:
+* SPARTA_DIR
+* HPC_SPARTAP_DIR - installation directory
+* HPC_SPARTAP_BIN - binary executable directory
-Step 1. Load the sparta+ module
+{{#if: {{#var: conf}}|==Configuration==
- module load sparta+
+See the [[{{PAGENAME}}_Configuration]] page for {{#var: app}} configuration details.|}}
-Step 2. Run sparta+ with a valid input file, e.g.
+{{#if: {{#var: pbs}}|==PBS Script Examples==
- sparta+ -in protein.pdb
+See the [[{{PAGENAME}}_PBS]] page for {{#var: app}} PBS script examples.|}}
+{{#if: {{#var: policy}}|==Usage Policy==
+WRITE USAGE POLICY HERE (perhaps templates for a couple of main licensing schemes can be used)|}}
+{{#if: {{#var: testing}}|==Performance==
+WRITE PERFORMANCE TESTING RESULTS HERE|}}
+{{#if: {{#var: faq}}|==FAQ==
+*'''Q:''' **'''A:'''|}}
+{{#if: {{#var: citation}}|==Citation==
+If you publish research that uses {{#var:app}} you may cite it as follows:
-== Reference  ==
+"Gravitational N-Body Simulations: Tools and Algorithms" by Sverre J. Aarseth, Cambridge University Press, 2003.
+|}}
-SPARTA+ website: URL: http://spin.niddk.nih.gov/bax/software/SPARTA+/