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genho8612铜虫 (小有名气)
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【求助】构建amorphous出现错误～
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各位高手，我在构建amorphous单元时出现错误，请大家看看这是怎么回事 Error: Dynamics: Energy difference between successive steps in dynamics is greater than the user defined variable DEVIATION, 5000.000 while executing "dynamics time = 1000 timestep = 1.0 initial_temperature = 298.00 +boltzmann ensemble = NVT temperature_control_method = velocity_scaling integrati ..." ("while" body line 10) invoked from within "while {[readFile archive frame = $iframe filename = $arcname] != ""} { echo "\n******************************" echo "Processing fr ..." [ Last edited by freshgirl on 2009-6-21 at 17:10 ] |
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pumf
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2楼2009-04-13 23:03:59
genho8612
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3楼2009-04-14 19:36:46
