Hi,
I am going through the protocol you set up to identify the cryptic pockets. I generated the scaled topology utilizing the scripts provided here. I ran the HREX simulations in plumed. The simulations ran successfully, but the exchanges are not happening. I don't know what mistake I am going exactly. Can you please help me to resolve this.
Do we need to run all the replicas at a same temperature and the replicas has to be ran in NPT or NVT ensemble?
Thanks,
Divya.
Hi,
I am going through the protocol you set up to identify the cryptic pockets. I generated the scaled topology utilizing the scripts provided here. I ran the HREX simulations in plumed. The simulations ran successfully, but the exchanges are not happening. I don't know what mistake I am going exactly. Can you please help me to resolve this.
Do we need to run all the replicas at a same temperature and the replicas has to be ran in NPT or NVT ensemble?
Thanks,
Divya.