Difference between revisions of "PALES"

From UFRC
Jump to navigation Jump to search
m (Text replace - "==Running the application using modules==" to "==Execution Environment and Modules==")
 
(7 intermediate revisions by 3 users not shown)
Line 1: Line 1:
  
[[Category:Software]]
+
[[Category:Software]][[Category:Physics]]
 
{|<!--CONFIGURATION: REQUIRED-->
 
{|<!--CONFIGURATION: REQUIRED-->
 
|{{#vardefine:app|pales}}
 
|{{#vardefine:app|pales}}
Line 24: Line 24:
 
PALES is a software for analysis of residual dipolar couplings. Its main component is the PALES (Prediction of ALignmEnt from Structure) simulation that predicts the magnitude and orientation of a sterically induced alignment tensor from a solute's (protein/nucleic acid/oligosaccharide) three-dimensional shape. This can be used to validate the correctness of derived structures, to distinguish monomeric from multimeric structures and to evaluate multiple-conformer models for flexible proteins. In addition, features for analysis of experimental dipolar couplings and dipolar coupling tensors are available, such as best-fitting a dipolar coupling tensor to its corresponding 3D structure.  
 
PALES is a software for analysis of residual dipolar couplings. Its main component is the PALES (Prediction of ALignmEnt from Structure) simulation that predicts the magnitude and orientation of a sterically induced alignment tensor from a solute's (protein/nucleic acid/oligosaccharide) three-dimensional shape. This can be used to validate the correctness of derived structures, to distinguish monomeric from multimeric structures and to evaluate multiple-conformer models for flexible proteins. In addition, features for analysis of experimental dipolar couplings and dipolar coupling tensors are available, such as best-fitting a dipolar coupling tensor to its corresponding 3D structure.  
  
<!--Versions-->
 
==Available versions==
 
* 122
 
 
<!--Modules-->
 
<!--Modules-->
{{#if: {{#var: mod}}|==Execution Environment and Modules==
+
==Environment Modules==
{{App_Module|app={{#var:app}}|intel={{#var:intel}}|mpi={{#var:mpi}}}}|}}
+
Run <code>module spider {{#var:app}}</code> to find out what environment modules are available for this application.
<!--Add additional HPC_FOO_BIN and other ENV VARIABLES below-->
+
==System Variables==
 +
* HPC_{{uc:{{#var:app}}}}_DIR - installation directory
 
<!--Run-->
 
<!--Run-->
 +
 
{{#if: {{#var: exe}}|==How To Run==
 
{{#if: {{#var: exe}}|==How To Run==
 
DOUBLE_CLICK_TO_WRITE_INSTRUCTIONS_ON_RUNNING_THE_ACTUAL_BINARY
 
DOUBLE_CLICK_TO_WRITE_INSTRUCTIONS_ON_RUNNING_THE_ACTUAL_BINARY
Line 43: Line 42:
 
See the [[{{PAGENAME}}_PBS]] page for {{#var: app}} PBS script examples.|}}
 
See the [[{{PAGENAME}}_PBS]] page for {{#var: app}} PBS script examples.|}}
 
<!--Policy-->
 
<!--Policy-->
{{#if: {{#var: policy}}|==Usage policy==
+
{{#if: {{#var: policy}}|==Usage Policy==
 
WRITE USAGE POLICY HERE (perhaps templates for a couple of main licensing schemes can be used)
 
WRITE USAGE POLICY HERE (perhaps templates for a couple of main licensing schemes can be used)
 
|}}
 
|}}

Latest revision as of 18:06, 19 August 2022

Description

pales website  

PALES is a software for analysis of residual dipolar couplings. Its main component is the PALES (Prediction of ALignmEnt from Structure) simulation that predicts the magnitude and orientation of a sterically induced alignment tensor from a solute's (protein/nucleic acid/oligosaccharide) three-dimensional shape. This can be used to validate the correctness of derived structures, to distinguish monomeric from multimeric structures and to evaluate multiple-conformer models for flexible proteins. In addition, features for analysis of experimental dipolar couplings and dipolar coupling tensors are available, such as best-fitting a dipolar coupling tensor to its corresponding 3D structure.

Environment Modules

Run module spider pales to find out what environment modules are available for this application.

System Variables

  • HPC_PALES_DIR - installation directory