From NWChem
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Just Got Here
Threads 2
Posts 2
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| 12:14:22 PM PST - Thu, Mar 1st 2012 |
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Hello all,
I'm new to NWChem, and trying to run tutorials first. I run AIMD/MM simulation of CCl4 + 64 H2O example listed under NWPW by using Car Parrinello. I visualised my xyz file at the end of the simulation with VMD, and it seemed Cl ions bonded to water molecules. I did the same calculation with different molecule in water, and I got a similar result. The Hydrogen atoms in my molecule seem to be bonded to water molecules. I searched for the geometries, and couldn't find the answer. Is there any keyword that can put in my input file to block the bonding of my molecule and water?
I'll appreciate your help.
Thank you.
geometry units angstrom nocenter noautosym noautoz print xyz
C -0.000283 0.000106 0.000047
Cl -0.868403 1.549888 0.254229
Cl 0.834043 -0.474413 1.517103
Cl -1.175480 -1.275747 -0.460606
Cl 1.209940 0.200235 -1.310743
O^ 0.3226E+01 -0.4419E+01 -0.5952E+01
H^ 0.3193E+01 -0.4836E+01 -0.5043E+01
H^ 0.4167E+01 -0.4428E+01 -0.6289E+01
O^ 0.5318E+01 -0.3334E+01 -0.1220E+01
H^ 0.4978E+01 -0.3040E+01 -0.2113E+01
H^ 0.5654E+01 -0.2540E+01 -0.7127E+00
....
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