[gmx-users] How to simulate peptide capped with ACE?

fufengliu at tju.edu.cn fufengliu at tju.edu.cn
Wed Jul 11 15:41:17 CEST 2007

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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