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

2009-02-18 Thread Marc F. Lensink
On Thu, Feb 19, 2009 at 01:56:28AM +1100, Mark Abraham wrote: > Chao Zhang wrote: > >Hi Mark, > > > >I think 3.3.2, does it be fixed in 4.0? > > I don't know - I've not seen it reported. You should search the mailing > list archives. I've solvated with tip4p in 3.3cvs and 3.3.1, never had the pr

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

2009-02-18 Thread Mark Abraham
Chao Zhang wrote: Hi Mark, I think 3.3.2, does it be fixed in 4.0? I don't know - I've not seen it reported. You should search the mailing list archives. There won't be any interest in diagnosing or fixing it within version 3.x, but if you can reproduce your result in 4.0.4, file a bugzill

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

2009-02-18 Thread 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 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 wor

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

2009-02-18 Thread 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 sh

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

2009-02-18 Thread Chao Zhang
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 wat