Hi, Mark Thank you for your reply. I¡¯m sorry that I didn¡¯t say my question in detail. I want to simulate the peptide capped with ACE group. I use the ffG43a1 force field. I read some suggestions in mailing list archive and named the residue in the initial structure. I used pdb2gmx and it works well. But when I run grompp, I got the warning ¡± No default G96Angle types, using zeroes.¡±. I check the structure and found that the ACE group disappears. Can you tell me why or how to correct it? Thank you very much! fufeng Liu
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