GROMACS version: 2020.1
GROMACS modification: No
Hi all,
I recently posted a thread asking for help in starting an MD simulation of DPPC lipid liposomes. I created the liposome using Packmol to get a pdb file of a liposome with water molecules inside of it. I then used “gmx insert-molecules” to create a GROMACS environment with water as a solvent and two liposomes. I am unsure of how to actually run the simulation now that I have the environment set up. I am aware I need to use “gmx grompp” and take the output from that into “gmx mdrun”. However I am unsure of how to get the topology (.top) or parameter defining files (.mdp) in order to run “grompp” and then “mdrun”. I am very new to GROMACS, and any help in how I could actually run a simulation of the liposomes would be greatly appreciated.
Thank you,
Varun Gopal