[gmx-users] RE: free energy calculation

Spiwok Vojtech Vojtech.Spiwok at vscht.cz
Wed Jan 16 10:10:34 CET 2008


>Dear all,
>
>Can anybody tell me how to calculate the free energy difference after
>running simulation with lamda(0, 0.1,...1)?
>
>I am following the tutorial on wiki, but i have no idea about the
>details to do the "data analysis".
>
>any software can do it? and any reference for the instruction? I am new
>here.
>
>thanks a lot
>
>Qiang
>

Try to read this:
http://en.wikipedia.org/wiki/Numerical_integration

Vojtech Spiwok


-------------- next part --------------
A non-text attachment was scrubbed...
Name: winmail.dat
Type: application/ms-tnef
Size: 2596 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080116/20c1f578/attachment.bin>


More information about the gromacs.org_gmx-users mailing list