Dear GROMACS users,
I wanna add add a FOR residue containing atom C and O. In oplsaa force field,
the most similar residue to formyl (FOR) is ACE.
How I can change the ACE in .rtp file in oplsaa ff to define FOR residue as a
new residue?
I did like this, Is it correct?
[ ACE ]
[ atoms ]
CH3 opls_135 -0.180 1
HH31 opls_140 0.060 1
HH32 opls_140 0.060 1
HH33 opls_140 0.060 1
C opls_235 0.500 2
O opls_236 -0.500 2
[ bonds ]
CH3 HH31
CH3 HH32
CH3 HH33
CH3 C
C O
[ impropers ]
CH3 +N C O improper_O_C_X_Y
[ FOR ]
[ atoms ]
HH31 opls_140 0.060 1
HH32 opls_140 0.060 1
HH33 opls_140 0.060 1
C opls_235 0.500 2
O opls_236 -0.500 2
[ bonds ]
C O
[ impropers ]
CH3 +N C O improper_O_C_X_Y
Thanks in advance,
Shima
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