Hi, everybody
Recently, I was tried to learn about how to calculate the solvation free energy of a system with a solute and several solution melocules. The thermodynamic integration method and NVT were seleted, after IDEAL and ELECTROSTATIC successly calculated, the VAN DER WAALS contribution failed, with the instruction imformation of that:
Dynamics calculation - Aborting dynamics.
An unphysical integration step (>100 Angstroms) has been detected.
Try relaxing the structure with geometry optimization, reducing the time step,
reducing the temperature or a combination of these.
I want to kown the reasons of why the ideal and electrostatic contribution can be calculated ,and the van der waals one do not.
Recently, I was tried to learn about how to calculate the solvation free energy of a system with a solute and several solution melocules. The thermodynamic integration method and NVT were seleted, after IDEAL and ELECTROSTATIC successly calculated, the VAN DER WAALS contribution failed, with the instruction imformation of that:
Dynamics calculation - Aborting dynamics.
An unphysical integration step (>100 Angstroms) has been detected.
Try relaxing the structure with geometry optimization, reducing the time step,
reducing the temperature or a combination of these.
I want to kown the reasons of why the ideal and electrostatic contribution can be calculated ,and the van der waals one do not.
