GROMACS version: 2021.5
GROMACS modification: No
Here post your question
I’m a beginner in this field. I would like to set up the system of membrane using Lipid21 force field and peptide to see their aggregation.
First, I simulate separately for A) pure membrane (LIPID21) generated by CHARMM-GUI and B) pure peptide (amber99sb-ildn). Both simulation run without problem.
Second, I have tried to put A) and B) together. I use .top from both simulation that I have tried but it doesn’t work.
This is the error:
Fatal error:
Syntax error - File POPC.itp, line 11
Last line read:
‘[ moleculetype ]’
Invalid order for directive moleculetype
…
:::After posted:::
I have tried more to change the order of .itp files in .top file, the error was changed.
ERROR 1 [file POPC.itp, line 17]:
Atomtype cD not found
I go to check in POPC.itp but I still found cD atomtype. I don’t know where should I continue after this.
Would you give me suggestion?