[gmx-users] Reg: Running Energy minimisation for dichloroethane (DCE)

[vinothkumar mohanakrishnan]

 Hi all

i added new atomtype for dichloroethane (DCE) and added the corresponding
parameters in the .rtp, .atp, .bon.itp, .nb.itp respectively. given below
are my additions to the corresponding files respectively.

*ffoplsaa.rtp*

[ DCE ]
 [ atoms ]
 CLAA opls_967 -0.2270  1
 CAB  opls_966  0.2270  1
 CAC  opls_966  0.2270  2
 CLAD opls_967 -0.2270  2

[ bonds ]
 CLAA    CAB
 CAB    CAC
 CAC    CLAD

[ angles ]
 CLAA    CAB    CAC
 CAB    CAC    CLAD

[ dihedrals ]
 CLAA    CAB    CAC    CLAD

*ffoplsaa.atp*

 opls_966   14.02700  ; CH2 for DCE
 opls_967   35.45300  ; CL for DCE

*ffoplsaabon.itp*

[bondtypes]
CLAA  CAB     1    0.17870   194137.6   ; CL-CH2 for DCE
CAB   CAC     1    0.15300   259408.0   ; CH2-CH2 for DCE
CAC   CLAD    1    0.17870   194137.6   ; CL-CH2 for DCE

[angletypes]
CLAA  CAB   CAC       1   108.200    368.192   ; C-C-CL for DCE
CAB   CAC   CLAD      1   108.200    368.192   ; C-C-CL for DCE

[dihedraltypes]
CLAA   CAB     CAC   CLAD     3     20.76096  -0.4184   27.011904  0.00000
0.00000   0.00000 ; for DCE

*ffoplsaanb.itp*

opls_966   CAB    6    14.02700    0.227       A    3.98000e-01  4.76976e-01
; CH2 of DCE
opls_967   CLAA   17   35.45300   -0.227       A    3.16000e-01  0.20920e+01
; Cl of DCE

*dce.pdb*

HETATM    1 CLAA DCE     1       6.300  -2.280   1.360  1.00
20.00            CL
HETATM    2  CAB DCE     1       5.060  -3.540   1.500  1.00
20.00             C
HETATM    3  CAC DCE     1       4.320  -3.740   0.170  1.00
20.00             C
HETATM    4 CLAD DCE     1       3.270  -2.350  -0.210  1.00
20.00            CL

After adding all this, when i run grompp i get the error as *fatal error
Unknown bond_atomtype CLAA*. can any one tell me why this happens?.

Regards
Vinoth
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