Hello everyone,
this is my first time asking something in here, so I'm going to try to be as
clear as possible.
Im trying to calculate the electrostatic interaction energy of an ion with the
surrounding solvent (water) using a reaction-field scheme. Im interested to
know the interaction energy within R_c (cutoff) betweens these two groups, but
Im confused with the definitions when I run gmx energy. Which term should I be
looking for? RF-excl, Coul-SR:ION-SOL? both of them? What I bassically want to
know is the average value of equation 4.13 in the manual, for all pairs within
R_c, for these two groups
V_crf = f*q_i*q_j*[\frac{1}{r_ij} + k_rf*r^2_ij - c_rf]
I'm using a charged group scheme for this, and I have assigned the charged
group numbers explicitly in the topology.
Thank you for your time and help.
Best,
Javier.
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