Hi,
I have a question about AMBER force field equation. I'm trying to
calculate the Van der Waals and Electrostatic part of the equation and compare
it with AMBER calculated value in the .out file. I used A and B values from the
"parm99.dat" and charge "q" from the amino library files. I'm just running a 3
atoms system (CA, C, O - no bonds) to check my calculation with AMBER. But my
calculation and AMBER calculated values for Van der Waals & Electrostatic do not
match. I wonder why. Please, any suggestions.
Thanks,
Hector
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Received on Thu Aug 19 2010 - 10:00:03 PDT
