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

fufengliu at tju.edu.cn fufengliu at tju.edu.cn
Wed Jul 11 14:24:04 CEST 2007

Dear gromacs users,
I trying to simulate a peptide capped with ACE, when I run grompp, I got the
following error:
WARNING 1 [file "1.top", line 306]:
  No default G96Angle types, using zeroes.
I checked the topology and found the ACE group disappears. I think that the grompp
doesn¡¯t handle correctly the ACE group. I had browsed to the mailing list archive
and found lots of problems similar to mine, but I couldn¡¯t know how to solve it?
Someone can tell me in detail how to do it? 
Thank you for your help.
Fufeng Liu

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