Hi, all gmx-users,
I obtained the gromos96.1 itp file of CCl4 from the PRODRG program and I
modified it to agree with the ffG53a6.itp force field parameters. Please see
the following,
[ moleculetype ]
; Name nrexcl
CL4 3
[ atoms ]
; nr type resnr resid atom cgnr charge mass
1 CLCL4 1 CL4 CL1 1 -0.062 35.4530
2 CCL4 1 CL4 CT 1 0.248 12.0110
3 CLCL4 1 CL4 CL4 1 -0.062 35.4530
4 CLCL4 1 CL4 CL2 1 -0.062 35.4530
5 CLCL4 1 CL4 CL3 1 -0.062 35.4530
[ bonds ]
; ai aj fu c0, c1, ...
2 1 2 0.176 8100000.0 0.176 8100000.0 ; CT CL1
2 3 2 0.176 8100000.0 0.176 8100000.0 ; CT CL4
2 4 2 0.176 8100000.0 0.176 8100000.0 ; CT CL2
2 5 2 0.176 8100000.0 0.176 8100000.0 ; CT CL3
[ pairs ]
; ai aj fu c0, c1, ...
[ angles ]
; ai aj ak fu c0, c1, ...
1 2 3 2 109.5 618.0 109.5 618.0 ; CL1 CT CL4
1 2 4 2 109.5 618.0 109.5 618.0 ; CL1 CT CL2
1 2 5 2 109.5 618.0 109.5 618.0 ; CL1 CT CL3
3 2 4 2 109.5 618.0 109.5 618.0 ; CL4 CT CL2
3 2 5 2 109.5 618.0 109.5 618.0 ; CL4 CT CL3
4 2 5 2 109.5 618.0 109.5 618.0 ; CL2 CT CL3
[ dihedrals ]
; ai aj ak al fu c0, c1, m, ...
2 1 3 4 2 35.3 334.8 35.3 334.8 ; imp CT CL1
CL4 CL2
However, when I ran the grompp program, it pointed out the following the
warning
WARNING 1 [file ccl4.top, line 25]:
Too few parameters on line (source file toppush.c, line 1499)
I had a check the CCl4 parameters again and did not find the parameter lost.
I want to know why the warning occurs?
I hope for your help! Thanks!
H. Y. Xiao
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