Dear GROMACS users,
I am conducting energy minimization with an implicit solvent, using GROMACS version 4.5.1 at double precision. The minimization provides the minimal potential energy I'm interested in, but I also wanted to see the contributions to it. I therefore used g_energy_d and picked the potential energy itself (no. 10) together with what I thought are its constituents (no. 1-9). However, those contributions do not sum to the potential energy. There is also a term #Surf*SurfTen (no. 30) but it is printed as zero. Can you explain this situation? The relevant part of g_energy_d's output for a certain example is the following: # This file was created Thu Sep 16 16:51:26 2010 # by the following command: # g_energy_d -s em2.tpr -f em2.edr -o em2.potential_energy.xvg # # g_energy_d is part of G R O M A C S: # # GROningen Mixture of Alchemy and Childrens' Stories # @ title "Gromacs Energies" @ xaxis label "Time (ps)" @ yaxis label "(kJ/mol), (bar nm)" @TYPE xy @ view 0.15, 0.15, 0.75, 0.85 @ legend on @ legend box on @ legend loctype view @ legend 0.78, 0.8 @ legend length 2 @ s0 legend "Bond" @ s1 legend "Angle" @ s2 legend "Proper Dih." @ s3 legend "Ryckaert-Bell." @ s4 legend "GB Polarization" @ s5 legend "LJ-14" @ s6 legend "Coulomb-14" @ s7 legend "LJ (SR)" @ s8 legend "Coulomb (SR)" @ s9 legend "Potential" @ s10 legend "#Surf*SurfTen" 0.000000 179.387112 1063.328043 64.818404 2220.374294 440.027560 3580.261354 12299.937527 -3164.489764 -44972.543752 -27990.380760 0.000000
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