Seek your guidance for your progarm "dos-calc"

[physwzh]

Hello!
I am a master student hoping to use your "dos-calc" program to analyze a trajectory obtained by the gromacs program. But I am not sure how to modify the "params.json" file here. So I would like to seek your kind guidance.

There are only 716 water molecules in my trajectory. I want to calculate the translational DoS and rotational DoS for water molecules. Could you kindly guide me on how to appropriately modify the "params.json" file to achieve this?

Additionally, I'd greatly appreciate it if you could clarify the meanings of "nsamples," "nblocks," and "nblocksteps" as outlined in your documentation. I have tried to modify these three parameters by myself, but I got an output: "ERROR: The topology you give has more atoms than first frame of the trajectory/refconf". Maybe I set the parameters incorrectly.

Thank you very much for taking your time to read my letter. I am looking forward to your reply.
 
Best wishes!
Wang