Re: [gmx-users] calculation of energy of individual water molecules in gromacs

Thanks a lot for your comments. I am doing the calculations using a self-written FORTRAN code. On 31 May 2017 at 17:23, Justin Lemkul wrote: > > > On 5/31/17 12:24 AM, Saumyak Mukherjee wrote: > >> Thanks Justin for the reply. >> >> Supposing that I have 2300 (average) water

Re: [gmx-users] calculation of energy of individual water molecules in gromacs

On 5/31/17 12:24 AM, Saumyak Mukherjee wrote: Thanks Justin for the reply. Supposing that I have 2300 (average) water molecules in a 1 nm hydration shell around a protein, I need to calculate the interaction energy of each and everyone of them in all the time frames, with the rest of the

Re: [gmx-users] calculation of energy of individual water molecules in gromacs

Thanks Justin for the reply. Supposing that I have 2300 (average) water molecules in a 1 nm hydration shell around a protein, I need to calculate the interaction energy of each and everyone of them in all the time frames, with the rest of the system. I believe this is not possible using

Re: [gmx-users] calculation of energy of individual water molecules in gromacs

On 5/30/17 1:52 AM, Saumyak Mukherjee wrote: Dear users, I need to calculate the energy of individual water molecules in a 1 nm shell around protein. That is, there will be n number of energy terms in each time frame if there are n number of water molecules in the said hydration shell at that

[gmx-users] calculation of energy of individual water molecules in gromacs

Dear users, I need to calculate the energy of individual water molecules in a 1 nm shell around protein. That is, there will be n number of energy terms in each time frame if there are n number of water molecules in the said hydration shell at that time step. Is there a way to do it in GROMACS?