On Thu, Jan 26, 2012 at 7:20 PM, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span> wrote:<br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="im">On 27/01/2012 12:35 PM, Naomi Fox wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I would like to print out a list of non-bonded interactions and their associated LJ-potentials and coulombic potentials.<br>
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I tried g_energy, but couldn't figure out the combination of parameters to get this information.<br>
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During the simulation, you can only save the magnitude of the interactions between energy groups (see manual), and by default the only such group is the whole system. mdrun -rerun is useful for re-computing quantities based on an existing simulation.<br>
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Mark<br></blockquote><div><br></div><div>So what you're saying is it isn't possible? </div><div><br></div><div>When I rerun mdrun with the -seppot option, I see in the md.log file that I get the VdW and Coulomb V and dVdl for node 0 (the only node).</div>
<div><br></div><div>There is no way to print the exact contribution from each individual interaction?</div><div><br></div></div>