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.abra...@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 > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- Chao Zhang
_______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php