[gmx-users] hydrogen bond between polymer and water

Dear Gromacs users, I am calculating hydrogen bonds between polymer and water using Gromacs 4.5.4 and opls-AA force field. Our goal is to extract coordinates of atoms which form hydrogen bond at each frame. 1. The way I do it now is iterating following commands at every frame using a script:

Re: [gmx-users] hydrogen bond between polymer and water

On 7/18/12 4:57 PM, zifeng li wrote: Dear Gromacs users, I am calculating hydrogen bonds between polymer and water using Gromacs 4.5.4 and opls-AA force field. Our goal is to extract coordinates of atoms which form hydrogen bond at each frame. 1. The way I do it now is iterating following