atomic mass of hydrogen #1256
-
|
Hello all, The atomic mass of hydrogen is 1 so why do you consider 2 for that in the LAMMPS input sample file in the water example? Best, |
Beta Was this translation helpful? Give feedback.
Replies: 1 comment 2 replies
-
|
It's deuterium. |
Beta Was this translation helpful? Give feedback.
-
|
Sorry, but I'm still confused about water MD. You did a comparison between MD water by LAMMPS and Gromacs with different settings but used same NN trained potential and get equal RDF. LAMMPS: Hydrogen mass = 2 g/mol and temperature = 330 K // Gromacs: Hydrogen mass = 1 g/mol and temperature = 298 K. Is it a right way for comparison or I'm wrong? Best, |
Beta Was this translation helpful? Give feedback.
-
|
No. I think when comparing rdf for GROMACS, LAMMPS and OPENMM, all conditions are set the same. The mass of hydrogen is set to 1.008. @Ericwang6 Please verify. LAMMPS's input is just an example. We increase the mass of hydrogen to increase the stability of simulation. The reason is similar to Hydrogen Mass Repartitioning. |
Beta Was this translation helpful? Give feedback.
It's deuterium.