Re: [AMBER] QM/MM Convergence questions

From: 辛志宏 <>
Date: Mon, 9 Mar 2020 17:55:21 +0800 (GMT+08:00)

Thank you.
 I have launched QM/MM calculation after modifying template and tpl files, but a new error occurs, I try several methods to solve the questions, but all of them failure, the details of methods and error information are as follows, I suspect that it might be the QM part reason when a C-C bond cutoff, two free atoms can be visualized by VMD, I don't know if it is the reason and how to correct it, so I attached my QM PDB files, thank you for your help in advance.
error from amber out file,
SANDER BOMB in subroutine get_gau_forces (qm2_extern_gau_module)
  Error with system call (executing Gaussian)
 Will quit now.
 errof from gaussian log file
No NMR shielding tensors so no spin-rotation constants.
 Leave Link 601 at Sun Mar 8 01:36:09 2020, MaxMem= 805306368 cpu: 25.0
 (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 Sun Mar 8 01:36:09 2020.
 Job cpu time: 0 days 18 hours 22 minutes 14.1 seconds.
  File lengths (MBytes): RWF= 540 Int= 0 D2E= 0 Chk= 12 Scr= 1
Several methods I have tried,
  Will use up to 16 processors via shared memory.
  #P BLYP/STO-3G SCF=(Conver=8) NoSymm Force Charge Prop=(Field,Read)

 #p opt=(cartesian,maxcyc=500) b3lyp/gen scf=(maxcycle=300,xqc) geom=connectivity

 #P B3LYP/6-31G* SCF=(Maxcyc=500,Xqc,Conver=8) NoSymm Force Charge Prop

 #P B3LYP/6-31G* SCF=(Maxcyc=500,Xqc,Conver=8) IOP(6/50=1) NoSymm Force
 Charge Prop=(Field,Read)

 #P B3LYP/6-31G* SCF=(Maxcyc=500,Xqc,Conver=8) IOP(6/50=1) IOP(6/50=0)
NoSymm Force Charge Prop=(Field,Read)

 Your sincerely,

 Tianyou XIn
Nanjing Agricultural University
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Received on Mon Mar 09 2020 - 03:00:01 PDT
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