[gmx-users] Which is the real function used in computation?
jiqing at iccas.ac.cn
Thu Dec 22 10:37:02 CET 2005
From manual 3.2 chapter 4, i found there are many function for non-bonded or bonded interaction. The function used in my computation can be choosen by modify *.top.But the function has already been set if we choose the force field.
For example, the Bond stretch function have Harmonic potential and Fourth power potential. I choose gromos96 force field when i used pdb2gmx to build molecule then it will choose Fourth power potential. Then i modify the *.top to set function to 1 that is Harmonic potential.Which is the real function used in computation?
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