Deshuffling shall be made before 2), 3) and 4).
On 9/14/2007 11:36 AM, Frankie Montenegro wrote:
Hi guys,
A stupid question: I got myself confused with this
shuffling/deshuffling thing, which I
shouldn't have been doing with protein in the first place. So this
are my steps, done
on the same 4 nodes, please tell me whether I was supposed to do any
deshuffling
of .trr and .gro files, and following which steps:
1)minimization, supplied output .gro to the next step
2)equilibration, supplied output .gro to the next step
3) NVT run, supplied output .gro and .trr to the next step
4) NPT run
A simple YES or NO for each step will suffice.
Thanks,
Frankie
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