To my understanding, setting non_bonded_inter[i,j].dpd will only actually apply the forces, if the DPD thermostat is enabled
There are two issues:
- potential for accidents
- for kT=0, it is not clear, why a "thermostat"should be needed.
The coupling exists, because non_bonded interactions do not have state, but the random number generator drawing the noise for kT>0 has. Hence, the noise generaiton is handled as thermostat.
We could
- handle the case of kT separately
- continue to always require the thermostat to be set, but at least throw in on_integration_start() that(), if a DPD interaction is set without one.
- handle kT=0 separately and otherwise throw in on_integraoitn_start()
To my understanding, setting non_bonded_inter[i,j].dpd will only actually apply the forces, if the DPD thermostat is enabled
There are two issues:
The coupling exists, because non_bonded interactions do not have state, but the random number generator drawing the noise for kT>0 has. Hence, the noise generaiton is handled as thermostat.
We could