[gmx-users] How compare the simulated structure of the same peptide to the NMR strucutre?

[Mark Abraham]

fufengliu at tju.edu.cn wrote:
> Hi,  all
>        I have simulated a beta-hairpin folded in explicit water, I want to compare
> the simulated structure to the experimental structure using NMR. Can you tell me
> how to do it? Thanks a lot!
>              fufengliu

Look in GROMACS manual section 7.4 for clues on what the GROMACS 
utilities do. Then read the man pages of likely suspects.

Mark