orlandoacevedo / il Goto Github PK
View Code? Open in Web Editor NEWIonic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
License: GNU General Public License v3.0
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
License: GNU General Public License v3.0
Dear Prof. Acevedo,
I'm currently working on a system containing FSI anion and was exploring the force field proposed in this work and validating the bonded contributions against the PES from QM calculations.
In particular, I noticed a large discrepancy between the PES from QM (B97-3c) for the S-N-S bond force constant and the PES from the MM force field derived in this work:
(angle units are in degrees, apologies for the inaccuracy in the figure)
In comparison, fitting the bond force constant to the QM PES yields a force constant of about 170 kJ/mol/rad, against the 671 kJ/mol/rad from this work.
I wanted to ask if there's a trivial explanation for this mismatch! Maybe I'm doing something wrong in my calculations.
Thank you for your help in understanding this!
Mattia
I'm currently trying to use your force field to simulate aqueous IL systems and am a novice when it comes to GROMACS / MD in general. Would you be able to provide some guidance on how to get started?
Thank you very much for your help!
Best regards,
Pierre
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