GROMACS modification: Yes
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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.