Hi,<br>I have used an itp file which include following lines:<br>[constraints]<br>; i j funct length<br>; 1 2 1 0.14<br>; 1 3 1 0.14<br><br>; for minimization purposes replace constraints by stiff bonds:<br>
;<br>;[bonds]<br>; i j funct length force const.<br> 1 2 1 0.14 50000<br> 1 3 1 0.14 50000<br><br><br><br><br>It was intended to look like this (other lines commented out):<br>
[constraints]<br>; i j funct length<br> 1 2 1 0.14<br> 1 3 1 0.14<br><br>; for minimization purposes replace constraints by stiff bonds:<br>;<br>;[bonds]<br>; i j funct length force const.<br>
; 1 2 1 0.14 50000<br>; 1 3 1 0.14 50000<br><br>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.)<br>
<br>Thanks,<br>Mikkel<br>