gmx energy module can be used to calculate short-range LJ and coulomb interactions between molecules. Is there any way to obtain long-range corrections using GROMACS?
Unmesh Dutta Chowdhury
Ideally it should be the reciprocal space elecrostatics like the Coul recip. in the gmx energy.
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Arpit Jain
Use gmx energy to get short-range interactions (LJ, Coulomb). For long-range corrections, include the PME (Particle Mesh Ewald) method in your simulation setup for electrostatics. The long-range correction is automatically included in PME calculations for electrostatics, but you'll need to check the energy components from the .edr file.
To calculate long-range corrections in GROMACS:
Ensure that you are using LJ (Lennard-Jones) and Coulomb energy terms with PME enabled.
all of which can we easily done at mdsim360.com, a new platform that lets you run MD simulations entirely online without local installation.
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