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 molecules in a 1 nm
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 syste
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 energygrps
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
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?
T