How can GROMACS recognize halogens such as chlorine as hydrogen bond acceptor?

GROMACS version:2020.6
GROMACS modification: Yes
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Hello,

How can GROMACS recognize halogens such as chlorine as hydrogen bond accep?
I am doing H-bond analyses, and in may system,DES are combined by ChCl and Gly forming lots of h-bond. But Gromacs may just recognize N and O element as HBa without Cl, that means h-bond between ChCl and Gly, Cl…H-O, can not be recognize.So how can I change the code to make Gromacs recognize Cl or halogens as HBA?

Any suggestions will be appreciated.

Thank you,
Xiaolei

H-bond acceptors are hard-coded by name, so either you will have to modify the source code or you can trick the program by renaming the halogens as O or N in the topology and generating a new .tpr file for use only in analysis.

Thanks for your answering.Could you please tell me which code was modified?

src/gromacs/gmxana/gmx_hbond.cpp

Tnank you sincerely!