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
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