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[求助]
请教水盒子建立失败
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有机物和水分子建立盒子是成功的，用的是AC模块，密度为1g/cm3，但是用水分子建盒子就失败了，不知道什么原因，麻烦各位了。 #BIOSYM dsl 3 # # INPUT FILE FOR DISCOVER GENERATED BY THE AMORPHOUS CELL MODULE # autoEcho off # begin # # #----------------------------------------------------------------- # Surface restraining potential (ab plane) #----------------------------------------------------------------- axis_restraint 1e+04 0.500000 3 # #----------------------------------------------------------------- # Nonbond setup #----------------------------------------------------------------- forcefield nonbond \ +separate_coulomb \ vdw \ summation_method = atom_based \ cutoff = 8.5 \ spline_width = 0.0 \ buffer_width = 0.5 \ coulomb \ summation_method = cell_multipole \ cmm_level = second \ update_width = 1.0 # #----------------------------------------------------------------- # Loop over structures in the archive file #----------------------------------------------------------------- set arcname $PROJECT.arc set iframe 1 while {[readFile archive frame = $iframe filename = $arcname] != ""} { echo "\n******************************" echo "Processing frame number $iframe" echo "******************************\n" #----------------------------------------------------------------- # MD Stage #----------------------------------------------------------------- dynamics \ time = 1000 timestep = 1.0 \ initial_temperature = 298.00 +boltzmann \ ensemble = NVT temperature_control_method = velocity_scaling \ integration_method = Velocity_verlet \ temperature = 298.00 temperature_window = 10 \ deviation = 5000 \ execute frequency = 1000 last_step = 0 \ command = {print table +append \ +average \ +batch_average \ +batch_sd \ batch_size = 1000 \ +total_energy \ +kinetic_energy \ +potential_energy \ +temperature } writeFile archive frame = $iframe incr iframe 1 }  DDWN~ZJ`P5]$_79AU0OP`0D.png |
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