It is interesting to consider the possible trap with VDW and ELE. If VDW is too weak, then soft core removed the problem of a spike in VDW. However, if VDW is too weak, another atom can come too close causing a spike in ELE. Therefore it is recommended the ELE should be turned off before removing vdw fully.
This is interesting. If VDW occupies the same position as the next atom, then it would be interesting to turn them on/off at a different rate as to ensure that their relative strength is the same. However, in dual-topology they rarely occupy the same place, in which case the ELE can cause a spike.
It is interesting to consider the possible trap with VDW and ELE. If VDW is too weak, then soft core removed the problem of a spike in VDW. However, if VDW is too weak, another atom can come too close causing a spike in ELE. Therefore it is recommended the ELE should be turned off before removing vdw fully.
This is interesting. If VDW occupies the same position as the next atom, then it would be interesting to turn them on/off at a different rate as to ensure that their relative strength is the same. However, in dual-topology they rarely occupy the same place, in which case the ELE can cause a spike.