T100-2020 BIOVIA COSMOtherm 2021: Erroneous Interfacial Tension (IFT) prediction with BP-TZVPD-FINE-21 parameter set.

BIOVIA COSMOtherm, BIOVIA Pipeline Pilot Solvation

Program

BIOVIA COSMOtherm 2021

BIOVIA Pipeline Pilot Solvation Chemistry Collection 2021

Operating System

All supported operating systems for BIOVIA COSMOtherm and BIOVIA Pipeline Pilot Solvation Chemistry Collection.

Background

For BIOVIA COSMOtherm 2021 and BIOVIA Pipeline Pilot Solvation Chemistry Collection 2021 (Golden Release) Interfacial Tension (IFT) calculations, the predicted IFT values are systematically lower than the expected prediction value. This issue only occurs on the BP-TZVPD-FINE level IFT calculation for the parameter set BP_TZVPD_FINE_21.ctd.

IFT values calculated on this specific level of computation and parameter set should not be used.

The issue will be fixed on the 2021 Hot Fix 1 (HF1) release (BIOVIA COSMOtherm 2021 HF1 and BIOVIA Pipeline Pilot Solvation Chemistry Collection 2021 HF1).

All other COSMOtherm quantum chemistry levels and parameter sets are not affected by this issue.

Workaround

For BP-TZVPD-FINE level Interfacial Tension (IFT) calculations use BP_TZVPD_FINE_20.ctd parameter set.

In the COSMOthermX UI please perform the following steps:

1. In the COSMOthermX UI click the “Parameterization” field.
2. In the file chooser that opens, select “OLDPARAM”>”BP_TZVPD_FINE_20.ctd”.
3. Close the file chooser with “Set”.

For COSMOtherm (commandline) input file please follow the steps outlined:

1. Open the input file (name.inp) in a text editor.
2. Change the parameterization input (keyword ctd=name.ctd) to  “ctd=BP_TZVPD_FINE_20.ctd”.
3. Save the input file.

In the Pipeline Pilot Solvation Chemistry Collection please use the modified version of the Pipeline Pilot phase screening protocol, which uses the BP_TZVPD_FINE_20.ctd parameter set.  

1.       An example protocol for IFT calculation which accommodates this change can be found <here>.

2.       Please unpack the zip archive. The archive contains the Pipeline Pilot protocol (COSMOtherm IFT FINE21 workaround.ppxml) and three example file lists (molecules-IFT.csv, molecules-IFT-solute.csv, phases-IFT.csv).

3.       The Pipeline Pilot protocol can be opened using File -> Open Protocol.

4.       In order to run the enclosed example, please set the parameters as follows:

Jira Change Request: SOLCHEM-364

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