Hello everybody,
I am trying to implement a routine (I need it to use it outside the Amber
package) to estimate the solvatation energy of proteins using the Solvent
Accesible Surface Area approach. i.e
G_solv ~= sum (surface area per atom type * surface parameter per atom type)
I am using the Amber99 forcefield, I trying downloading a parameter file
from the Amber web page but I could not found the surface parameters per
atom type inside. BTW, I also found this paper "Approximate Atomic Surfaces
from Linear Combinations of Pairwise Overlaps" this paper have parameters to
calculate the surface area, but i need the parameters to "translate" the
surface area into energy.
thanks in advance.
Osvaldo Martin
<
http://www.sanluis-conicet.gob.ar/imasl/>
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Received on Tue May 10 2011 - 07:30:03 PDT
