The files in this directory can be used to calculate the transmembrane potential
profile across the KcsA potassium channel.  The membrane and the water solvent
as well as the ions in the bulk solutions are treated implicitly.  The theory for 
the voltage profile was described in:

B. ROUX,  "The influence of the membrane potential on the free energy 
of an intrinsic protein", Biophys. J. 73, 2980-2989 (1997).

B. ROUX,  "Statistical mechanical equilibrium theory of selective ion 
channels", Biophys. J.  77, 139-153 (1999).

B. ROUX, S. BERNECHE and W. IM,  "Ion channel, permeation and electrostatics: 
Insight into the function of KcsA", Biochem. 39, 13295-13306 (2000). 

The files are:

kcsa_voltage.inp             the input file for CHARMM
1bl8.crd                     coordinate of the KcsA channel in CHARMM format
kcsa_voltage.out,benchmark   the output file generated by CHARMM
kcsa_voltage.dat,benchmark   the transmembrane potential profile along the channel axis

To test the method with glu.crd, just run:

charmm < kcsa_voltage.inp > kcsa_voltage.out

