Using ParmEd
Posted: Fri Oct 11, 2024 7:18 am
Hi, I created the 'ParmEd structure' instance from 'openMM system' and after that, I saved the amber parameter file and coordinate file from the ParmEd structure because I want to use Amber.
But when I am calculating the system's potential energy in Amber, I am getting it different from what I got using openMM. What could be the possible reason for this?
Thanks.
But when I am calculating the system's potential energy in Amber, I am getting it different from what I got using openMM. What could be the possible reason for this?
Thanks.