Dear gmx users,
I want to simulate a peptide in water. The peptide has a formyl residue as the
N-terminus. I got the parameters of it and then add it to the .rtp file of
charmm36.ff as below:
[ For ]
[ atoms ]
; name type charge chargegroup
C C 0.4500 0
O O -0.5700 0
[ bonds ]
; ai aj fu b0 kb, b0 kb
1 2 1 0.12220 779866.6 0.12220 779866.6
[ pairs ]
; ai aj fu
[ angles ]
; ai aj ak fu th0 kth ub0 kub th0 kth ub0 kub
2 1 3 1 123.4390 403.48 123.4390 403.48
2 1 4 1 123.4390 403.48 123.4390 403.48
[ dihedrals ]
; ai aj ak al fu phi0 kphi mult phi0 kphi mult
But when I do what I described, I face this fatal error:Fatal error:
No atoms found in .rtp file in residue pairs
Would you help me with this problem? Did I add the formyl in a wrong way?
Thanks,
Shima
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