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,
RESULTS
--------------------------------------------------------------------------------
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,
%chk=gau_job.chk
%NProcShared=16
Will use up to 16 processors via shared memory.
%mem=6GB
-------------------------------------------------------------------
#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
=(Field,Read)
#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
