Hi, I have used an itp file which include following lines: [constraints] ; i j funct length ; 1 2 1 0.14 ; 1 3 1 0.14
; for minimization purposes replace constraints by stiff bonds: ; ;[bonds] ; i j funct length force const. 1 2 1 0.14 50000 1 3 1 0.14 50000 It was intended to look like this (other lines commented out): [constraints] ; i j funct length 1 2 1 0.14 1 3 1 0.14 ; for minimization purposes replace constraints by stiff bonds: ; ;[bonds] ; i j funct length force const. ; 1 2 1 0.14 50000 ; 1 3 1 0.14 50000 So the only difference from the intended lines was the extra parameter 50000. Does Gromacs use the extra parameter for something or is it just ignored? (Got no warnings in simulations.) Thanks, Mikkel
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