[gmx-users] thermodynamic integration with implicit solvent

[Justin A. Lemkul]

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

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================