[gmx-users] Genbox problem with TIP4P water with OPLS

[Mark Abraham]

Chao Zhang wrote:
> Dear gmx-user,
> 
> I try to build a pure water box in Gromacs, so I just solved one water 
> as solute with genbox.
> 
> When I use tip3p water, my scripts work well. But to switch to tip4p 
> water, there seems a bug, I don't know whether people have noticed this 
> or not.
> 
> The system shows that it added 350 water but just write 349 water in 
> topology file, therefore failed the test of grompp. Any suggestion?
> 
> #####################################################################
> Added 350 molecules
> Generated solvent containing 1400 atoms in 350 residues
> Writing generated configuration to test_sol.gro
> 
> Back Off! I just backed up test_sol.gro to ./#test_sol.gro.5#
> salt in water
> 
> Output configuration contains 1404 atoms in 351 residues
> Volume                 :     9.95267 (nm^3)
> Density                :     1055.19 (g/l)
> Number of SOL molecules:    350  
> 
> Processing topology
> Adding line for 349 solvent molecules to topology file (test.top)
> ####################################################################

What version of GROMACS is this?

Mark