On 08/02/10 23:07, Baofu Qiao wrote:
Hi Mark,
Thanks for your reply!
I want to use the pre-saved trajectory. Based on the distance criteria,
calculate the Coulomb and LJ interaction. However, I don't know the data
structure related with the LJ parameters. Do you have related knowledge?
The pairlist construction makes all this fairly messy. If you can do it
with -rerun, do it.
The mdrun -rerun might be impossible for me, because I want to calculate
the energy terms based on the distance, which is not the cutoff distance
in the simulations, but one from RDF calculation.
That's fine. You can do mdrun -rerun with a .tpr that encodes a distinct
model physics from one that made the simulation - that's one thing it is
for. Thus you can pick your LJ model at will.
Mark
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