I am doing a simulation of polymers with considering water as a solvent. Firstly, I wanted to add water to the system of polymer chains; for that, I used widom’s insertion method to compute the chemical potential of water. After that, I am using fix gcmc with chemical potential found in widom’s method to insert water in the system along with the NVT ensemble.
Currently, I am facing two problems. 1) pressure control of the system. 2) temperature control of the system.
- To some extent, I have solved this problem using a very slow insert allowing inserted water to relax in the system. I am writing this problem to see if someone has a better suggestion I can use. I will be happy to hear that.
- I used coupling of a reservoir and system to have the same temperature as suggested in fix gcmc. However, I still face the same problem: the temperature goes very high in the slow or fast insertion.
I really appreciate your time and any suggestions to fix my simulation problems.