AMBER Archive (2004)

Subject: AMBER: langevin dynamic in sander

From: Stefano.Pieraccini_at_unimi.it
Date: Tue Nov 23 2004 - 03:33:08 CST

Hello all,
I wonder if in langevin dynamics in sander the
random force to simulate the interaction of the
solute with the solvent molecules are applied to
all the atoms of the solute or in some way only to
the surface atoms, to simulate the specific
feathure of an interaction of (for example) water
molecules hitting directly the surface and not the
interior of a protein.
 
Thank you in advence
 
Stefano Pieraccini

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