I am running pbsa (enthalpy calcualtions )
MMPBSA -O -i pbsa.in -o energy_final.dat -sp solv.prmtop -cp vac.prmtop -y
mdcrd
My simulations are in periodic boundary conditions, my vac.prmtop is only
for my solute
and this does not have my box information.
I want to calculate only for my complex , so is this I should use it.
Thanks and appreciate any suggestion
Kirtana
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Received on Wed Sep 14 2011 - 08:30:04 PDT
