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参考资料:http://www.orsi.sems.qmul.ac.uk/downloads.html
Tip4p2005 data文件格式:
LAMMPS 'data.' description 3 atoms 2 bonds 1 angles 2 atom types 1 bond types 1 angle types 0.0 3.1 xlo xhi 0.0 3.1 ylo yhi 0.0 3.1 zlo zhi Atoms 1 1 2 -1.1128 1.55000 1.55000 1.50000 2 1 1 0.5564 1.55000 2.30695 2.08588 3 1 1 0.5564 1.55000 0.79305 2.08588 Bonds 1 1 1 2 2 1 1 3 Angles 1 1 2 1 3
Tip4p2005 in文件中forcefield格式:
# This forcefield file sets a 13-Angstrom cutoff, recommended for liquid- # vapor simulations [Vega & de Miguel, J Chem Phys 126:154707 (2007), # Vega et al, Faraday Discuss 141:251 (2009)] # Note that the original TIP4P/2005 model was run with an 8.5 Angstrom # cutoff [Abascal & Vega, J Chem Phys 123:234505 (2005)]. # Charges and geometry are specified in the "data." file. mass 1 1.00794 # H mass 2 15.9994 # O pair_style lj/cut/tip4p/long 2 1 1 1 0.1546 13.0 pair_modify tail yes kspace_style pppm/tip4p 1.0e-5 pair_coeff 1 1 0.0 0.0 pair_coeff 1 2 0.0 0.0 pair_coeff 2 2 0.18520 3.1589 bond_style harmonic bond_coeff 1 0.0 0.9572 angle_style harmonic angle_coeff 1 0.0 104.52
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