[gmx-users] hydration layers around protein

2012-05-29 Thread Bala subramanian
Friends, I read in many articles explaining the behaviour of water in the first (or second etc) hydration layers around a protein. I am curious to know if there is any way to obtain/guess the thickness of this layer. How does one defines the thickness ? Thanks, Bala -- C. Balasubramanian --

Re: [gmx-users] hydration layers around protein

2012-05-29 Thread Andrea Coletta
One option is to calculate the rdf (radial distribution function g_rdf [-surf]) of water oxygen atoms and find the position of the first few peaks... Il 29/05/2012 12:28, Bala subramanian ha scritto: Friends, I read in many articles explaining the behaviour of water in the first (or second

Re: [gmx-users] hydration layers around protein

2012-05-29 Thread francesco oteri
nice suggestioncoletta for ever PS. Lo so che รจ un commento inutile, ma qualcosa la devo pur dire :D 2012/5/29 Andrea Coletta andrea.cole...@uniroma2.it One option is to calculate the rdf (radial distribution function g_rdf [-surf]) of water oxygen atoms and find the position of