Dear all I have the following question. I´m doing Delta_G estimations by MD implementing the Thermodynamic Integration Method (TIM). So I got the <dG/dl>´s from the simulations and then, the Delta_G by integrating the curve of <dG/dl> vs. lambda. Ok? Well. Now the problem arise when I want to get some estimations of the different components contributing to these Delta_G´s (Coulombic, LJ and so on). (I´ve read the paper of Mark & van Gunsteren which says that although Delta_G is a state funtion their contributions are not. But nevertheless I want to take a glance on this contributions). The questions is: I think that I cannot simply substract the average of lambda=1 to that of lambda=0 (In fact, when I do this for <Protential energy> what I get is far from the value achieved by the TIM. It´s obvious?). I think that I should do the integrations of each <dE/dl> vs. lambda for each contributions. Is it correct? How can I do it? Thank you in advance
Mauricio Sica Laboratorio de Expresión y Plegamiento de Proteínas Uniersidad de Quilmes Bernal, Buenos Aires Argentina _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
