Dear Lammps users and developers,
I am wondering that how can I do energy minimization over a reservoir filled by SPC/E water model?
I am using “fix SHAKE” to apply bond and angle constraints to water molecules. I would like to make use of “dpd” thermostat to keep temperature constant at 300 K.
In the documentation (minimize command), it is mentioned that “It is an error to use fix shake with minimization because it turns off bonds that should be included in the potential energy of the system. The effect of a fix shake can be approximated during a minimization by using stiff spring constants for the bonds and/or angles that would normally be constrained by the SHAKE algorithm.”
Could you let me know how can I do that?
Thanks in advance