Hi all.<br><br>Well, I'm trying to calculate an <E> energy from my simulations, where <E> here stands only for the sum of *intermolecular* vdw and coulombic terms, and LJ(1-4) and coul(1-4). This means that I should find a way to exclude any "1-5", "1-6", "1-7" and so on contributions for coulombic and vdw energies, which I guess are included in the SR terms if the rcut is long enough.
<br><br>I though on doing it by use of a modified topology (with an arbitrary increased "nexcl" term) after the simulation is completed just for a "-rerun" job, and then use the g_energy program to calculate these contributions.
<br><br>Unfortunatelly, for some reason I'm not getting the correct values by large differences. Properly saying, only doing the above described procedure is yelding me even modifications in the bond, angle and dihedral terms of my simulations, which should not vary in a rerun with new nexcl values. Moreover, all energy terms with no exception seem to be only divided by a factor around 10., in comparison with the simulations with the original nexcl.
<br><br>I'm pretty sure I'm missing something here, but I have no idea of what could it be. Could someone please help me with this matter somehow?<br><br>Thanks a lot in advance.<br><br>Sincerally yours,<br><br>Jones
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