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From: ho t. <hoa...@ya...> - 2015-11-17 23:04:51
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Dear Towhee users and developers,
I am Tuan Ho, from Sandia National Labs.
I have a question regarding scaling the box in NPT simulation of aqueous solution.
I am trying to study solubility of CO2 in NaCl solution. I used NPT with two boxes. First, I created a box of CO2 (box 2), and a box of NaCl+Water (box1). Then I equilibrated these two boxes to the right condition of temperature and pressure. For CO2 box it is very fast to scale the box to the right box volume corresponding to T, P. But for water+ NaCl box, it took me months. Anyone has experience on this simulation or know how to speed up the simulation please let me know.
This is the probability I used in my simulation (I don't allow the swap between two boxes yet)
pmvol
0.8d0
pmvlpr
0.9d0 1.0d0
rmvol
1.0d0
tavol
0.5d0
pm1boxcbswap
0.9d0
pm1cbswmt
0.2d0 0.0d0 0.6 1.0
pmtracm
0.950d0
pmtcmt
0.3d0 0.0 0.65 1.0d0
rmtrac
1.5d0
tatrac
0.8d0
pmrotate
1.0d0
pmromt
1.0d0 1.0d0 1.0 1.0
rmrot
0.05d0
tarot
0.5d0
Thank you very much.
Tuan
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