本文整理汇总了Python中Sire.System.energyComponents方法的典型用法代码示例。如果您正苦于以下问题：Python System.energyComponents方法的具体用法？Python System.energyComponents怎么用？Python System.energyComponents使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类Sire.System的用法示例。
在下文中一共展示了System.energyComponents方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: at
# 需要导入模块: from Sire import System [as 别名]
# 或者: from Sire.System import energyComponents [as 别名]
total_nrg = solute_intraclj.components().total() + solute_intraff.components().total() +\
solventff.components().total() + solute_solventff.components().total() +\
protein_intraclj.components().total() + protein_intraff.components().total() + \
solute_proteinff.components().total() + protein_solventff.components().total()
e_total = system.totalComponent()
system.setComponent( e_total, total_nrg )
# Add a space wrapper that wraps all molecules into the box centered at (0,0,0)
#system.add( SpaceWrapper(Vector(0,0,0), all) )
print("\nTotal energy ")
print(system.energy())
print("Components energies ")
for component in list(system.energyComponents().keys()):
print(component, system.energyComponents().value(component) * kcal_per_mol)
# Note that tip3p water are likely to have bonds between hydrogen atoms.
PDB().write(all, "out.pdb")
print("The AMBER11/sander energies for this system are ")
print("""
# NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
# Etot = -47010.2216 EKtot = 0.0000 EPtot = -47010.2216
# BOND = 898.1982 ANGLE = 5310.2620 DIHED = 2922.5644
# 1-4 NB = 790.8755 1-4 EEL = 7702.0145 VDWAALS = 7345.0484
# EELEC = -71979.1846 EHBOND = 0.0000 RESTRAINT = 0.0000
# EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 1856243.3813
""")