[AMBER] pbsa calculation

From: Lod King <lodking407.gmail.com>
Date: Mon, 29 Jul 2019 17:38:24 -0700

Hi Amber

I referred to the AMBER 18 manual to calculate the single point E using the
following: (section 6.2.1)

*$pbsa [-O] -i mdin -o mdout [-p prmtop -c inpcrd]/[-pqr pqr]*

I wonder is there a flag to specify a traj, instead of using the initial
frame, because i got the following error message:

*$pbsa -O -i mdin.in <http://mdin.in> -o mdout.out -p new.prmtop -y
rmsd_ca_1.dcd *

* ERROR: Unknown argument: -y
                                        usage: pbsa [-O] -i mdin -o mdout
[-p prmtop -c inpcrd/-pqr pqr]Consult the manual for proper file usages.*
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Received on Mon Jul 29 2019 - 18:00:02 PDT
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