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
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