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

[Chao Zhang]

Hi Mark,

I think 3.3.2, does it be fixed in 4.0?

Chao

On Wed, Feb 18, 2009 at 12:06 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

> 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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-- 
Chao Zhang
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