Peiyin Lee

3 Questions 16 Answers 0 Followers

Questions related from Peiyin Lee

REMD/REST Demux Trajectory Does Not Seem to be Correct Except for the First Replica?

Dear researchers, When performing REMD/REST on Gromacs, we use this "demux md0.log" command to produce two files: replica_temp.xvg and replica_index.xvg. "replica_temp.xvg" allows us to see...

11 November 2019 1,170 1 View

REST2: Infinite potential fatal error occurs when REST2 tries to swap, why?

Hello dear users, I am trying to simulate lysozyme in water with REST2. The temperature range I have is 300-500K and the number of replicas is 20. I have attached the mdp file and the data.out...

10 October 2019 7,661 3 View

REST2: How many cores can be used per replica for REST2?

Hi, all, I am trying to simulate a system that contains lysozyme in water with REST2. Currently I have 20 replicas over the temperature range (300-500K) and I'm using 2 cores per replica to...

10 October 2019 9,196 26 View