Re: [gmx-users] Gromacs 2016 building issue

2016-08-21 Thread Quentin Kaas
Hi, I finally succeeded to build gromacs 2016, there was indeed an issue with two zlib libraries installed in at different folder. I had to modify the link.txt to add a path to the more recent libraries (the path was set in environment variable but for some

[gmx-users] solvent orientation/sorient

2016-08-21 Thread Stella Nickerson
I want to calculate solvent orientation around two types of spherical particle. The solvent has a long alkyl chain. I use sorient with three atoms in the carbon chain in my index group, one at each end and one in the middle. The results are confusing me. Theta_1 is described as "the angle with