[gmx-users] Partial Charge Units in GROMACS.

[Mark Abraham]

Travis Trudeau wrote:
> My apologies if this question is rather elementary, but we are uncertain 
> what the units of partial charge are in GROMACS (i.e. in library files 
> like ffG43a1.rtp) - we are assuming they are units of elementary charge 
> ( i.e. charge of one electron/proton = 1)

See section 2.2. of the GROMACS manual. The first five or so chapters 
are mandatory reading :-)

Mark