Re: [gmx-users] g_hbond and 4.5.2 version

2011-02-16 Thread Erik Marklund
Hi, That suggets it's related to the new merge-on-the-fly-code and not the pbc handling. And it's me, not Justin, who's fixing and probably creating the bugs. :-) Cheers, Erik Zuzana Benkova skrev 2011-02-16 19.58: Dear Justin, maybe following information helps you. When I evaluated the n

Re: [gmx-users] g_hbond and 4.5.2 version

2011-02-16 Thread Zuzana Benkova
Dear Justin, maybe following information helps you. When I evaluated the number of hydrogen bonds between two different groups, particularly, water and frozen atoms of the siloxane surface I got the same results with both version of GROMACS, 4.0.3 and 4.5.2.GreetingsZuzanaOn 02/15/11, Zuzana Benkov

Re: [gmx-users] g_hbond and 4.5.2 version

2011-02-15 Thread Zuzana Benkova
Hello Justin, I was using cubic boxes. GreetingsZuzanaOn 02/15/11, Erik Marklund wrote:Justin A. Lemkul skrev 2011-02-09 23.03:>>>Zuzana Benkova wrote:>>Dear GROMACS users,I have used g_hbond of version 4.5.2 to analyze number of hydrogen bonds in water. I got the average  number per time fra

Re: [gmx-users] g_hbond and 4.5.2 version

2011-02-15 Thread Erik Marklund
Justin A. Lemkul skrev 2011-02-09 23.03: Zuzana Benkova wrote: Dear GROMACS users, I have used g_hbond of version 4.5.2 to analyze number of hydrogen bonds in water. I got the average number per time frame and number of water oxygen atoms equal to 0.839. When I used g_hbond of version 4.0

Re: [gmx-users] g_hbond and 4.5.2 version

2011-02-09 Thread Justin A. Lemkul
Zuzana Benkova wrote: Dear GROMACS users, I have used g_hbond of version 4.5.2 to analyze number of hydrogen bonds in water. I got the average number per time frame and number of water oxygen atoms equal to 0.839. When I used g_hbond of version 4.0.7 I got 1.677, which is twice the former