[gmx-users] How to calculate total enery of a protein

Mark Abraham Mark.Abraham at anu.edu.au
Mon Nov 5 08:22:53 CET 2007

csreddy at ncbs.res.in wrote:
> Hi,
> I am new to gromacs, I wold like to calculate the total energy of a
> protein molecule, in other words i have pdb structures what is the energy
> of this molecule? Is there any option to in GROMACS to do this.

Yes, but a single total energy doesn't mean anything. It's like me 
telling you that there's a single rock in the Himalayas that has 
gravitational potential energy of -10.234 megajoules.

It sounds like you might need to do some background textbook reading on 
molecular simulations and computational chemistry in general :-)


More information about the gromacs.org_gmx-users mailing list