On 17/05/2012 11:47 PM, Lara Bunte wrote:
Hello
After
grompp -f em.mdp -p topol.top -c solvated.gro -o em.tpr
I got the error:
Incorrect number of parameters - found 2, expected 4 or 4 for U-B.
I thought that this could be an inconsistency be declaring the functions, but
in my topology I have function 4 (for improper dihedrals):
Out of topol.top
[ dihedrals ]
; ai aj ak al funct c0 c1 c2
c3
1 8 6 4 4 180 100
And in my .rtp file in the CHARMM27 force field folder I have:
Out of .rtp file
; bonds angles dihedrals impropers
1 5 4 4
There's no aminoacids.rtp file for CHARMM27 that has ever looked like
this. Any that did is not CHARMM27.
Mark
and in my ffbonded.itp file I have:
[ dihedraltypes ]
; i j k l func q0 cq
ON1 NN3A CN1A NN2U 4 180 100
So in alle three files, ffbonded.itp, topol.top and the .rtp parametrization
file I have the function 4 for the improper dihedrals.
What is the problem?
Thanks for helping me
Greetings
Lara
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