Mohsen Soroushmanesh

3 Questions 6 Answers 0 Followers

Questions related from Mohsen Soroushmanesh

The nature of H-bonding in gromacs ?

What is the nature of H-bonding in GROMACS ? Is it primarily electrostatic , or does it calculate the number of H-bonds based on the angle and distance criteria? (I used the CHARMM36 force field...

12 February 2024 463 5 View

Is it necessary to dock only one small molecule to the macromolecule target in molecular docking?

Can multiple instances of the same ligand be docked to one macromolecule? For instance, can one ligand be docked and then the output used as input for a second docking of the same ligand, and so on?

15 December 2023 4,111 4 View

How to Get CHARMM Force field parameters for large molecules ?

I want to perform a molecular dynamic simulation of a covalent organic framework(COF) in Gromacs using the CHARMM36 force field. The COF has 384 atoms and I have a problem with parametrizing and...

01 January 1970 9,254 3 View