[gmx-users] Calculation of volume of protein hydration layer

Saumyak Mukherjee mukherjee.saumyak50 at gmail.com
Mon May 1 18:45:32 CEST 2017

Dear Users,

Can anybody please tell me how to calculate the volume of protein hydration
layer as a function of time? Apart from this I would also like to calculate
the volume of second hydration shell around a protein.

I can define hydration layer in two ways:
1. g_select
2. trjorder

If this calculation is possible in GROMACS, please guide me how to do it.

Thanks in advance,

*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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