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
