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标题: 求助AMBER-GAUSSIAN 连用QM/MM计算L602问题 [打印本页]

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Author: hhhnano 时间: 2020-7-10 21:33
标题: 求助AMBER-GAUSSIAN 连用QM/MM计算L602问题
本帖最后由 hhhnano 于 2020-7-12 12:56 编辑

在进行QM/MM结构最小化时，GAUSSIAN计算出现L602错误，在网上查了一下，主要是金属例子计算没有设置半径出现这种错误，可我的酶蛋白中没有金属离子，不知道为如何解决？非常感谢！
Leave Link  601 at Fri Jul 10 09:24:00 2020, MaxMem=  6710886400 cpu:       6.1
(Enter /home/xzhfood/gaussian/g09/l602.exe)
Did not find a floating point number as input
Error termination via Lnk1e in /home/xzhfood/gaussian/g09/l602.exe at Fri Jul 10 09:24:00 2020.
Job cpu time:    0 days  3 hours 39 minutes  3.3 seconds.
File lengths (MBytes):  RWF= 1182 Int=    0 D2E=    0 Chk=    30 Scr=    1

AMBER 控制文件：

Initial min of our structure QMMM
&cntrl
  imin = 1, maxcyc = 5000, ncyc = 2000,
  ntx = 1,
  irest = 0,
  ntb = 0,
  cut = 20.0, ntc = 2, ntf = 2,
  ntpr= 1000,
  ntwx = 1,
  restraint_wt= 2.0,
  ifqnt = 1
&end
&qmmm
qmmask=':1,12,15,122,263,294,295,8573'
  qmcharge = 0,
  spin = 2,
  qm_theory = 'EXTERN',
  qmshake= 1,
  qm_ewald= 0, qm_pme= 1,
  qmmm_int = 1
  qmcut = 8.0,
  diag_routine = 0,
  writepdb= 1
&end
&gau
method = 'B3LYP',
basis = '6-31G*',
num_threads = 28,
mem = '50GB'
dipole = 1,
use_template = 1,
&end

gau_job.tpl 文件：

#P B3LYP/6-31G* SCF=(Maxcyc=500,Xqc,Conver=8) IOP(6/50=1)

qmmm

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