On Wed, Nov 14, 2012, Kepa K. Burusco wrote:
>
> Unfortunately, I am not yet an expert in the code so, my question is,
> would it be any problem to compute the total energy (and the single
> contributions: BOND, ANGLE, DIHED, VDW, EELEC, 1-4EL, 1-4NB) by using
> the imin=5 option rather than splitting the trajectory and running
> 1-step MD for every single snapshot?
This should be fine. There should also be no difference between minimization
and MD in terms of how the energies are calculated. If you find such a
difference, please try to make a simple test case that illustrates this.
Clearly, you could also take just a small number of frames from your
trajectory, and compare the imin=5 results to your 1step MD results.
...dac
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Received on Thu Nov 15 2012 - 05:00:03 PST
