GROMACS version: 2019
GROMACS modification: No
Dear All, I am facing an issue. I have estimated PMF of interaction between a positive ion with three different negative ions employing the same standard procedure in gromacs. I got the expected PMF pattern for two of the negative ions (infinte when very close followed by minimum and then a maximum and then a constant value at long distance) but for third negative ion, the PMF value is infinte when very close but beyond that distance, it keeps on reducing continuously even up to a distance of 1.2nm (attached fig) . Can anyone help me with that or if anybody had faced the similar issue, what can be the possible reason for that?
Thank you.
Manish
