[gmx-users] thermodynamic integration with implicit solvent

Justin A. Lemkul jalemkul at vt.edu
Sun May 15 18:57:50 CEST 2011

Samrat Pal wrote:
> Hi All,
>            Is it possible to use thermodynamic integration method with 
> implicit solvent model in gromacs 4.5.4?

Try it and see, but you may have stability issues in some algorithms with one of 
your end states, wherein the system is essentially nothing.  How does one apply, 
i.e., temperature coupling to nothing?



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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