Re: [gmx-users] Chemical potential of protein

I want to calculate some thermodynamics property of the protein in vacuum - It can be chemical potential, free energy or surface tension. Just thinkin of something very simple. I want to use this property to coarse grain my protein and develope the force field for it. Would you suggest some easy th

Re: [gmx-users] Chemical potential of protein

Hi, Could you explain what you aim to do in more detail? 24 apr 2012 kl. 11.34 skrev Steven Neumann: > Dear Gmx users, > > Will standart Widom technique to calculate the chemical potential (e.g. for > water where we introduce extra water molecule and the interaction energy is > compared using

[gmx-users] Chemical potential of protein

Dear Gmx users, Will standart Widom technique to calculate the chemical potential (e.g. for water where we introduce extra water molecule and the interaction energy is compared using integrator: tpi) for the protein in vacuum? So in this case shall I introcuce extra protein and do it as with water