Re: [gmx-users] distance measurement

2006-03-30 Thread David van der Spoel
7:37 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] distance measurement Hi Abu, What edge? There are no edges when using periodic boundary conditions. Is there any particular reason why you would need such a measurement? If you want the "distance to the wall", you wi

RE: [gmx-users] distance measurement

2006-03-30 Thread Naser, Md Abu
Title: RE: [gmx-users] distance measurement Hi Tsjerk, Thanks for your response. I mean edge of decane-water interface. I have a protein solvated in water and I want to measure distance between the interface and protein over time. With regards, Abu Naser School Of Life Sciences Heriot

Re: [gmx-users] distance measurement

2006-03-30 Thread Tsjerk Wassenaar
Hi Abu, What edge? There are no edges when using periodic boundary conditions. Is there any particular reason why you would need such a measurement? If you want the "distance to the wall", you will need to calculate the minimal distance between periodic images (g_mindist -pi) and take half of that