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
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================================
*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 : saumyakmukher...@gmail.com
smukher...@sscu.iisc.ernet.in
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