[gmx-users] g_lie

[pawan raghav]

g_lie calculates the deltaG= alpha(<Vl-s LJ>p - <Vl-s LJ>w) + beta(<Vl-s
el>p - <Vl-s el>w) equation. But when calculating DGbind from g_lie it will
ask for only one term at a time i.e. -Elj for either <Vl-s LJ>p or <Vl-s
LJ>w and -Cqq for either <Vl-s el>p  or <Vl-s el>w. My question is when
using only <Vl-s LJ>p for -Elj and Vl-s el>p for  -Cqq, how the LJ and EL
terms calculated for ligand-water interaction or in vice-versa condition for
ligand-protein interactions to complete the deltaG equation?

-- 
Pawan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110829/c32d8291/attachment.html>