[gmx-users] Re: WHAM2

lloyd riggs lloyd.riggs at gmx.ch
Tue Mar 27 16:56:25 CEST 2012

Another WHAM question,

If I use the pullx (position) Vs the pullf(force) i get differ4ent graphs but the same overall delG (or PMF).

in the positional one it is a juttery line then at the break point (when the protein finally lets go enough) it jumps up to almost its maximum.  When I use the Force, its a nice smooth graph as from the tutorials?  I could in reference to the last e-mail use a positional pullx for each amino acid, but then this gives a table (which is all I really need) but still varies (1-2 kCal/mol for some adding up in the end to alot say 10-15 kCal/mol or >10% STDDEV)

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