Hi Mark,<br><br>I think 3.3.2, does it be fixed in 4.0?<br><br>Chao<br><br><div class="gmail_quote">On Wed, Feb 18, 2009 at 12:06 PM, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div><div></div><div class="Wj3C7c">Chao Zhang wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear gmx-user,<br>
<br>
I try to build a pure water box in Gromacs, so I just solved one water as solute with genbox.<br>
<br>
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.<br>
<br>
The system shows that it added 350 water but just write 349 water in topology file, therefore failed the test of grompp. Any suggestion?<br>
<br>
#####################################################################<br>
Added 350 molecules<br>
Generated solvent containing 1400 atoms in 350 residues<br>
Writing generated configuration to test_sol.gro<br>
<br>
Back Off! I just backed up test_sol.gro to ./#test_sol.gro.5#<br>
salt in water<br>
<br>
Output configuration contains 1404 atoms in 351 residues<br>
Volume : 9.95267 (nm^3)<br>
Density : 1055.19 (g/l)<br>
Number of SOL molecules: 350 <br>
Processing topology<br>
Adding line for 349 solvent molecules to topology file (test.top)<br>
####################################################################<br>
</blockquote>
<br></div></div>
What version of GROMACS is this?<br>
<br>
Mark<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Chao Zhang<br>