[gmx-users] Free energy including change in temperature

[Andreas Mecklenfeld]

Dear Gromacs users,

I would like to try a free energy calculation including a change in 
temperature using the temperature-lambdas-vector. It says in the online 
manual that each entry has to be between 0 and 1. How can I define the 
corresponding temperatures (something like couple-lambda0 / 
couple-lambda1)?

Thanks & regards,
Andreas


-- 
M. Sc. Andreas Mecklenfeld
Stipendiat

Technische Universität Braunschweig
Institut für Thermodynamik
Hans-Sommer-Straße 5
38106 Braunschweig
Deutschland / Germany

Tel: +49 (0)531 391-2634
Fax: +49 (0)531 391-7814

http://www.ift-bs.de