[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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