2.5 fs integration time step

User discussions
1

Dear GMX users,
Some researchers use 2.5 fs integration time step, an example is this work How Fast-Folding Proteins Fold | Science. Do you have any ideas on how 2.5 fs can affect MD simulations?

All the best,
Harutyun Sahakyan

2

Hi,

The time step value is strictly linked to the force field you are using. One has to use the time step in line with the parameterisation of the force field.

Best regards
Alessandra