[gmx-users] defining two interactions potentials for same pair of atoms

Sahithya S Iyer sah2714 at gmail.com
Tue Jun 13 15:25:52 CEST 2017


Hi gmx users,

Can someone please tell me if it is possible to use two user defined
(non-bonded) potentials for the same pair of interaction sites.
For instance, if I have beads A and B, I can define non bonded interactions
as table_A_A.xvg, table_A_B.xvg, and table_B_B.xvgfor these two sites. But
what if I have divided the non-bonded interactions into say the repulsive
part and the attractive part and want to give them as separate input table
formats. Can this be done in gromacs ? If so, how ?

Thanks is advance,
Sahithya.


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