Re: [gmx-users] How to calculate tetrahedral order parameter in GROMACS

2019-05-08 Thread Soham Sarkar
Thanks. I am checking. On Wed, 8 May 2019, 2:30 pm David van der Spoel, wrote: > Den 2019-05-07 kl. 14:34, skrev Soham Sarkar: > > Hello, > >I have two systems. One containing only water and the other one > > contains protein and water. Using g_select I made water in 1st solvation > >

Re: [gmx-users] How to calculate tetrahedral order parameter in GROMACS

2019-05-08 Thread David van der Spoel
Den 2019-05-07 kl. 14:34, skrev Soham Sarkar: Hello, I have two systems. One containing only water and the other one contains protein and water. Using g_select I made water in 1st solvation shell but the use of g_hydorder I cannot understand. I read the disscussion so far disscussed. For

[gmx-users] How to calculate tetrahedral order parameter in GROMACS

2019-05-07 Thread Soham Sarkar
Hello, I have two systems. One containing only water and the other one contains protein and water. Using g_select I made water in 1st solvation shell but the use of g_hydorder I cannot understand. I read the disscussion so far disscussed. For these two systems which index I need to choose,