PI simulation with a modified mass for hydrogen

[dfipi]

Dear all,

I would like to carry out a series of path integral NPT simulations, in which I use different masses for Hydrogen atoms in the system (it's a two element simulation) in order to (rather artificially) enhance nuclear quantum effects.

I could not find a relevant example input script, and after some failed attempts I turn to the community's help.

Should I set the masses for the atoms AND for the beads separately in my input?

In either case, could anyone share the relevant input script command/commands to do so?

[Michele Ceriotti]

in the <initialize> block, *after* having read in the structure with say an init block, write e.g. 

<masses mode="manual" units="dalton"> [ 15. 997, 1.008, 1.008 ] </masses>

Note you will have to indicate the mass of all atoms. I think you can also do 

<masses mode="manual" units="dalton" index="1"> [1.008] </masses>

but I'm not 100% sure.

You can check it has initialized stuff correctly by looking at the RESTART file and checking the <m> array.

Best

Michele

[dfipi]

Great!

Thanks