GROMACS version:2023.1
GROMACS modification: No
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hi,everyone,
i have a micelle composed of 40 molecules A, and i have a drug molecule B. i wang to caculate the rdf function between the center of mass (com) of the micelle and drug B, but i can not get a proper result.( the drug was on the surface of the miclle ,but the rdf was not right.
my rdf is caculated by :
gmx rdf -f trajout.xtc -s md.tpr -ref “com of group A” -sel “com of group B” -pbc -bin 0.1
thank you in advace.