Balaji,
Step 1 calculates the initial energy and gradient of the system, which is
needed to perturb the system to step 2.
Consider from the AMBER manual, under 2.6.1. General flags describing the
calculation:
"If maxcyc=1, then the output file can be used to extract the energies of
each of the coordinate sets in the inptraj file."
So at step 1, the system is the same as input.
Best,
James
On Mon, Jul 5, 2010 at 3:28 PM, balaji nagarajan
<balaji_sethu.hotmail.com>wrote:
>
> Dear AMBER !
>
> Like equilibration , how to get energy values at step 0 during minimization
> .
>
> in the out put of minimization it starts with step 1 . can we take this as
> the energy of the initial system . if not , then how to calculate !
>
> regards
> balaji
>
>
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Received on Mon Jul 05 2010 - 18:00:04 PDT
