Hsin-Ru Chen

2 Questions 2 Answers 0 Followers

Questions related from Hsin-Ru Chen

How to fix half the molecules in an ensemble while annealing?

I created a rectangular ensemble consist of crystalline erythritol molecules. I want to create a liquid-solid interface through annealing, making half of the ensemble amorphous and keep the other...

28 September 2020 2,821 1 View

GROMACS How do I apply position restraints on erythritol molecules?

I was trying to apply restraints on my molecules, however, they were still moving after I put 100000kJ/mol/nm^2 on them. I am sure my topology is correct, so I think maybe its the correlation of...

24 September 2020 4,185 3 View