[gmx-users] non-bonded interactions energies
fox at cs.umass.edu
Fri Jan 27 21:16:12 CET 2012
On Thu, Jan 26, 2012 at 7:20 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:
> On 27/01/2012 12:35 PM, Naomi Fox wrote:
>> I would like to print out a list of non-bonded interactions and their
>> associated LJ-potentials and coulombic potentials.
>> I tried g_energy, but couldn't figure out the combination of parameters
>> to get this information.
> 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.
So what you're saying is it isn't possible?
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).
There is no way to print the exact contribution from each individual
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