Dear All
I am using protein-drug binding.
when I am using grompp this error occuring:
Atomtype CR6 not found
and
Atomtype CR5 not found.
by what can I replace these atom types?
this is my drug.itp file:
[ atoms ]
; nr type resnr resid atom cgnr charge mass
1 CR61 1 LIG C11 1 0.021 13.0190
2 CR61 1 LIG C15 1 0.020 13.0190
3 CB 1 LIG C17 1 0.040 12.0110
4 O 1 LIG F1 1 -0.162 18.9984
5 CR61 1 LIG C16 1 0.021 13.0190
6 CR61 1 LIG C12 1 0.020 13.0190
7 CB 1 LIG C6 1 0.040 12.0110
8 CH1 1 LIG C1 2 0.000 12.0110
9 CH2 1 LIG C2 2 0.000 14.0270
10 CH2 1 LIG C5 3 0.120 14.0270
11 CH2 1 LIG C8 3 0.120 14.0270
12 NL 1 LIG N1 3 0.675 14.0067
13 CH3 1 LIG C18 3 0.085 15.0350
14 CH3 1 LIG C19 4 0.071 15.0350
15 H 1 LIG HAA 4 0.052 1.0080
16 OS 1 LIG O1 4 -0.147 15.9994
17 CR51 1 LIG C7 4 -0.010 13.0190
18 CB 1 LIG C4 4 0.034 12.0110
19 CR61 1 LIG C10 5 0.034 13.0190
20 CB 1 LIG C3 5 0.067 12.0110
21 CR61 1 LIG C9 5 0.034 13.0190
22 CR61 1 LIG C13 5 0.034 13.0190
23 CB 1 LIG C14 5 0.067 12.0110
24 CB 1 LIG C20 5 0.307 12.0110
25 N 1 LIG N2 5 -0.543 14.0067
thanks in advance
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