[gmx-users] joining proteins at terminals

Kit Sang Chu kschu at ucdavis.edu
Wed Oct 10 00:28:56 CEST 2018

Hi everyone,

I have a macromolecular structure which contains multiple copies of
proteins. Initially, there are separate monomers and now I have to join
some of them through N/C-terminals.

However, editconf fails to recognize the merging part, possibly because
they are separated by ~ 10A. All monomers supposed to be merged are given
the same chain name in pdb. All hydrogen and terminal oxygens are stripped

Are there any criteria specifically for GROMACS to recognize for merging?
Is there any specification / flag to force merging terminals?


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