faranak1991

Lammps and openmm comparing

10

Hi all, I just achieved thermal equilibrium for a system using LAMMPS. After that, I converted the LAMMPS output to the PDB format, compatible with OpenMM. My goal is to...

Question about gradient

7

### Summary Hello, I'm quite interested by using DMFF, but I find myself somewhat puzzled, and I'd greatly appreciate your assistance in clarifying the theoretical aspects. Specifically, I'd like to...

unit

16

I'm trying to repeat tutorial02, but I'm facing an issue when trying to obtain the estimated properties. The error message "AttributeError: 'float' object has no attribute 'unit'" is came up....

Tutorial01

5

Hello, I am attempting to understand and replicate the steps taken in your work by following the tutorials. Before running the code, I make sure to install all the necessary...