| 查看: 281 | 回复: 0 | |||
| 当前主题已经存档。 | |||
[交流]
【讨论】是MS 4.2有bug还是我的设置有问题？
|
|||
|
建立一个水的模型。用cvff力场分配力场参数，H*,O* 然后用Amorphous Cell模块construction，例如100个 construction后修改截断为5，然后对盒子里面的水无论是单点能，能量最小化还是动力学计算都报错，这是怎么回事？换compass或者pcff都可以正常计算。 错误信息如下 FORCEFIELD OPTIONS __________________ Filename : cvff.frc Definition name : cvff_nocross_nomorse Version : 2.4 Last modification date : 3/1/2 # of automatic parameters : 0 NONBOND ENERGY CUTOFFS ______________________ Cutoff (A) Spline Width (A) Buffer Width (A) vdW 8.50 1.00 0.50 Coulomb -- -- -- NONBOND ENERGY CMM PARAMETERS _____________________________ Number of Cells Update Width (A) Coulomb 1 1.00 Summation method for vdW : Atom based Summation method for Coulomb : Cell multipole Dielectric : 1.00 Warning: Energy: The CMM may not work for systems with less than 200 atoms. Warning: Energy: If so, the Ewald method is suggested. Error: tensor element equals to 0 for a divide operation while executing "vector temp divide $temp $nb_Bij" invoked from within "if {$combination == "sixth_power"} { vector ones fill 1.0 $nType vector ones vectorTranspose $ones vector nb_r vectorTranspose $nb_r ..." (procedure "baseTailCorrection" line 55) invoked from within "baseTailCorrection $vdWTail(cutoff)" invoked from within "if {![info exists vdWTail(energy)]} { set vdWTail(cutoff) $r_cutoff baseTailCorrection $vdWTail(cutoff) } else { if {$r_cutoff != $vdWTa ..." (procedure "fullTailCorrection" line 22) invoked from within "fullTailCorrection $cutoff_onoffsw $printOnly" invoked from within "if {!$printOnly} { fullTailCorrection $cutoff_onoffsw $printOnly puts "NOTE: Pressure and energy tail corrections will be added to all subsequ ..." (procedure "vdWTailCorrection" line 65) invoked from within "vdWTailCorrection 8.50" Total time used by DISCOVER: 0.58 secs [ Last edited by qasd on 2008-5-22 at 12:24 ] |
回复此楼» 猜你喜欢
什么是人一生最重要的？
已经有3人回复
-
过年走亲戚时感受到了所开私家车的鄙视链
已经有10人回复
-
今年春晚有几个节目很不错，点赞！
已经有12人回复
-
情人节自我反思：在爱情中有过遗憾吗？
已经有13人回复
-
体制内长辈说体制内绝大部分一辈子在底层，如同你们一样大部分普通教师忙且收入低
已经有12人回复
-
基金正文30页指的是报告正文还是整个申请书
已经有5人回复