Dear,
QM / MM - MD already programmed in AMBER using DFT for part QM?
Best regards
Marcelo Andrade Chagas, MSc
(PhD student)
Laboratório de Química Computacional e Modelagem Molecular - LQC-MM
*
http://lqcmm.qui.ufmg.br/
Departamento de Química da Universidade Federal de Minas Gerais - UFMG
Tel:(31)3409-5776
2018-01-10 15:35 GMT-02:00 Thakur, Abhishek <axt651.miami.edu>:
> Hi everyone,
>
> I am using a script for QM/MM/MD minimization but getting convergence
> problem
> Convergence failure -- run terminated.
>
>
> cat > mdin << EOF
> Minimization of B4M_QM_MM all atoms
> &cntrl
> imin=1, maxcyc=1000,
> ntc=1, ntf=1, ntb=1, ntpr=5,
> ifqnt=1
> /
> &qmmm
> iqmatoms= ****
> qmcharge=0,
> qm_theory='EXTERN',
> qmshake=0,
> spin=1,
> qm_ewald=0, qm_pme=0,
> diag_routine=0,
> writepdb=1
> /
> &gau
> mem = ‘25GB’
> method = ‘B3LYP’,
> basis = ‘6-31G**‘,
> num_threads = 16,
> use_template = 0,
> /
> EOF
>
>
>
>
> If I use use_template = 1, then my minimization crashes but it works well
> with use_template = 0,
>
>
>
> Another question that I have is
>
> As in my script I have given
>
>
> mem = ‘25GB’
> method = ‘B3LYP’,
> basis = ‘6-31G**‘,
>
> but amber greates a gau_job.inp which has
> %chk=gau_job.chk
> %NProcShared=16
> %mem=256MB
> #P BLYP/6-31G* SCF=(Conver=8) NoSymm Force Charge Prop=(Field,Read)
>
> I have mentioned 25GB in my script still it is using 256MB and basis that
> I have given is 6-31G** but I can see it is applying 6-31G*
>
>
> Moreover if I want to tell amber to use something else rather than
>
>
> #P BLYP/6-31G* SCF=(Conver=8) NoSymm Force Charge Prop=(Field,Read)
>
>
> How do I tell it and make certain changes in my script.
>
>
> I will really appreciate any suggestion.
>
> Thanking you,
> -ABhishek
>
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Received on Wed Jan 10 2018 - 10:00:03 PST
