[gmx-users] Chemical potential of protein

Erik Marklund erikm at xray.bmc.uu.se
Tue Apr 24 12:09:55 CEST 2012


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 integrator: tpi) for the protein in vacuum? So in this case shall I introcuce extra protein and do it as with water?
> Thank you
> Steven
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Erik Marklund, PhD
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 6688        fax: +46 18 511 755
erikm at xray.bmc.uu.se

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