[gmx-users] Too many parameters in itp-file

Mikkel Vestergaard mv at chem.au.dk
Mon Nov 8 12:59:29 CET 2010


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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