Dear Votca Users,
I have very simple question. I have two molecules in a system. The
first molecule consists of five beads (A-B-C-B-A) and three bead types, and
the second molecule has three beads (D-E-D) and two bead types. Thus, I
have three bond and angle potentials, table_b1.xvg, table_b2.xvg,
table_b3.xvg, table_a1.xvg, table_a2.xvg, and table_a3.xvg.
table_b1.xvg : A-B
table_b2.xvg : B-C
table_b3.xvg : D-E
table_a1.xvg : A-B-C
table_a2.xvg : B-C-B
table_a3.xvg : D-E-D
I ran IBI to obtain non-bonded potentials. How do IBI calculation figure
out which tabulated potentials matching which bond and angle? Should the
topology file configure the potentials?
Thank you.
Best regards,
Changwoon Jang,
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