[gmx-users] Lambda Dependence when delta_lambda = 0

[Ilya Chorny]

I should have added that this is in Water.

Ilya


-----Original Message-----
From: gmx-users-admin at gromacs.org [mailto:gmx-users-admin at gromacs.org]On
Behalf Of Ilya Chorny
Sent: Wednesday, September 10, 2003 3:53 PM
To: Erik Lindahl
Cc: gmx-users at gromacs.org
Subject: [gmx-users] Lambda Dependence when delta_lambda = 0


Hi Erik,

I ran a short test trajectory where 100 ps calculating the free energy
of going from Ar - LJ1 (argon with a sigma one Angstrom smaller). In the
mdp file I set free energy to yes and kept the rest of the free energy 
parameters as defaults. I'm not sure I understand what the dH/dl in the
case when delta_lambda = 0. Should it not just be the difference in the
Hamiltonians between Ar and LJ1. The numbers seem a little high (~7000
kJ/mol) and I would expect them to be negative. 


Thanks,

Ilya


_______________________________________________
gmx-users mailing list
gmx-users at gromacs.org
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 gmx-users-request at gromacs.org.