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

Saumyak Mukherjee mukherjee.saumyak50 at gmail.com
Tue May 30 07:52:49 CEST 2017

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?

Thanks and regards,

*Saumyak Mukherjee*

Junior Research Fellow
Prof. Biman Bagchi's Group
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore - 560012

Mob : 8017292426
Alternative e-mail : saumyakmukherjee at gmail.com
                                smukherjee at sscu.iisc.ernet.in

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