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【讨论】是MS 4.2有bug还是我的设置有问题？
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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 ] |
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