[gmx-users] work calculation

[chris.neale at utoronto.ca]

Dear Aswathy:

The answer depends on how you did the pulling. Did you do umbrella  
sampling or non-equilibrium pulling? Please post your .mdp option.  
Also, in my opinion, running a simulation before you are sure how to  
post-process the data is a recipe for wasting cpu cycles. Preferably,  
one would work all of this out on a small test system first.

Chris.

-- original message --

Hi all,

I want to calculate the work done of pulling one ligand through the channel.
I have pulled the molecule through the channel and I have the pullx and
pullf files.

I saw one post regarding this in the mailing list, but it was not given a
final solution. Can anyone help me?

Thanks,

-- 
Aswathy