I am trying to set a water box around a protein with a fix dimension with
following commands
source leaprc.protein.ff14SB
source leaprc.water.tip3p
var = loadpdb a1.pdb
*set var box {140.1 92.4 93.9} *
addions2 var Na+ 105 Cl- 95
savepdb var a.pdb
It saves pdb but with no water. I also tried other options such as
solvatebox var {xx xx xx}. This didn't work as well. Few on line search and
manual suggested using
*setBox mol vdw *
*set mol box { xx xx xx }*
This also didn't form the water box. Could any one suggest me what is the
problem or what else I can try.
Many thanks
Ashutosh
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Received on Thu Sep 21 2017 - 09:30:02 PDT
