Dear all,
I am trying to reproduce the total energy of a simulation snapshot obtained from MS Sorption with MS Forcite. However, I notice a systematic difference in the total energy between the value from Sorption (visible in the "Property Explorer") and the value I get from an "Energy" calculation with Forcite. The main difference seems to be due to electrostatics, but I have tried different summation methods in Forcite without resolving the issue. In Sorption, I use the "Ewald+Group" summation method, which, unfortunately, does not appear to be available in Forcite.
Is there any way to mimick this method in Forcite to get consistent results?
I should add that my final goal is a Forcite optimisation, not just an energy calculation.
Furthermore, I should add that I am using the DREIDING FF and QEq charges.
Best regards,
Michael