Simulating with D2O instead of H2O

User discussions
1

GROMACS version: 2021.3
GROMACS modification: No

Hello gromacs users,

I was wondering is it possible to conduct molecular dynamics using deuterated water (D2O) or deuterated ammonia (ND3) instead of H2O.

Thank you,
Neena

2

Hello,

yes, this is possible as long as you can find parameters for deuterium in those molecules.

You can use other solvents than water as well, but then you’ll need to provide the solvation box yourself.

Cheers

Paul