ALOGPS can't predict fragment

[hliu56]

Hi,

I was trying to get the itp file for this molecule: CCCCCCCCCC[N+](C)(C)C

I run this command: python -m auto_martini --smi "CCCCCCCCCC[N+](C)(C)C" --mol DTAM --top DTAM.itp and get this error:
ALOGPS can't predict fragment: [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

Could you help me how to cope with this issue?

Thanks!

[tbereau]

AlogPS cannot predict all fragments. In that case, you could resort to the atomic predictor (option --fpred)

[hliu56]

Thanks! It worked out when I set the option.