T33-2021 BIOVIA Pipeline Pilot Solvation Chemistry Collection 2021: Problem with Use Phases Blockwise parameter in COSMOtherm Core Mixture Component
BIOVIA Pipeline Pilot Solvation Chemistry Collection 2021
Program
BIOVIA Pipeline Pilot Solvation Chemistry Collection 2021
Operating System
All supported operating systems for BIOVIA Pipeline Pilot Solvation Chemistry Collection.
Background
In the BIOVIA Pipeline Pilot Solvation Chemistry Collection 2021 (Golden Release) and BIOVIA Pipeline Pilot Solvation Chemistry Collection 2021 HF1 (Hot Fix 1) the Core Mixture COSMOtherm Component may under some circumstances produce the wrong results if the Use Phases Blockwise setting is switched from the default True value to False. The value of this parameter is not properly used in all parts of the component.
Workaround
In the Pipeline Pilot Solvation Chemistry Collection 2021 and BIOVIA Pipeline Pilot Solvation Chemistry Collection 2021 HF1 please refer to the modified example protocol COSMOtherm_Mixture_Example_(Blockwise fix).ppxml. The example protocol illustrates the use of the fixed Core Mixture COSMOtherm Component where the Use Phases Blockwise parameter is set to False. If you intend to write your own protocols with this functionality be sure to copy the Core Mixture COSMOtherm Component (Blockwise fix) from this example protocol which can be found <here>.
Run the Pipeline Pilot example protocol
a. Execute the Pipeline Pilot Professional Client.
b. Open the protocol COSMOtherm_Mixture_Example_(Blockwise fix).ppxml using the pull down menu File -> Open Protocol .
c. In order to run the enclosed example, please set the parameters as follows:
Parameter | Value |
Data Source | Demo COSMObase or the data source name you have chosen during the installation. If you did not install the Demo COSMObase, please install the database as described below. |
Installing the Demo COSMObase
Importing a SQLite Driver
If you have already installed the driver please skip this section.
The database is a SQLite database. To enable it in the Pipeline Pilot Admin Portal you need to import a SQLite database driver. A driver is included with the Pipeline Pilot Solvation Chemistry Collection: /apps/scitegic/solchem/bin/lang/java/jars/sqlite-jdbc-xxxx.jar, where xxxx is a version number.
Typically, you need to import this driver in the Pipeline Pilot Admin Portal:
1. In the Pipeline Pilot Admin Portal, select Setup > Data Sources and choose Add Data Source.
2. For Type, choose JDBC and click Import JDBC Driver.
3. Navigate to and open <pps-install>/apps/scitegic/solchem/bin/lang/java/jars/sqlite-jdbcxxxx.jar.
After importing the driver the Add Data Source panel closes. You can now use the org.sqlite.JDBC driver to add the databases.
Adding the Demo COSMObase
1. In the Pipeline Pilot Admin Portal, choose Setup > Data Sources and choose Add Data Source.
2. Enter the name “Demo COSMObase” and a description.
3. For Type, choose JDBC and choose org.sqlite.JDBC as the Driver. This is required to add any database of COSMObase format.
4. Enter the following as the Connection String: jdbc:sqlite:$(/scitegic/solchem/SolChem_Install_DemoCOSMObaseFilePath)
5. Click Save.
6. Once these steps are completed you will be able to run the example protocol COSMOtherm_Mixture_Example_(Blockwise fix).ppxml with all the default parameter values.
Jira Change Request: SOLCHEMC-91
How to contact BIOVIA Support
If you have any questions, please contact BIOVIA Support.