subject:"\[gmx\-users\] hydrogen bond calculation problem"

Re: [gmx-users] hydrogen bond calculation problem

2013-11-12 Thread Justin Lemkul

On 11/11/13 12:36 PM, Sushma Yadav wrote: Dear gromacs users, I have NaCl-water system of finite concentration .I want to calculate water-water hydrogen bond in the first solvation shell around ion..So I used g_hbond -shell option.For single ion in water,its easy to calculate..But say,for wate

[gmx-users] hydrogen bond calculation problem

2013-11-11 Thread Sushma Yadav

Dear gromacs users, I have NaCl-water system of finite concentration .I want to calculate water-water hydrogen bond in the first solvation shell around ion..So I used g_hbond -shell option.For single ion in water,its easy to calculate..But say,for water-water hydrogen bonds around two Na+ ions,it