Mahsheed Rayhani

3 Questions 5 Answers 0 Followers

Questions related from Mahsheed Rayhani

How to get the exact net charge that we want from Mulliken charges in DMol3 module?

Hello everyone. I am using Mulliken charges, using DMol3 module in material studio. In my system, I need the exact net charge for -1. However, After using this module, I get net charge of -0.995....

29 October 2023 3,458 6 View

How to use outputs from Dmol 3 module in Materials Studio to get LAMMPS input file with charges?

Hello everyone, I am using DREIDING force field to run a LAMMPS simulation for a polymeric system. I have created the structure of my system in Materials Studio and ran Dmol3 module to get...

28 July 2023 9,560 0 View

How to solve error when using Dmol3 moduel in material studio for calculating charges?

Hello everybody! I am currently using Dmol3 module to get charges for my polymer structure. While using this module in material studio, I faced this error: "Error in job preparation. The...

27 July 2023 8,406 3 View