But I want to use B3LYP via gaussian for QM.
________________________________
From: Marcelo Andrade Chagas <andrade.mchagas.gmail.com>
Sent: Wednesday, January 10, 2018 6:43:58 AM
To: AMBER Mailing List
Subject: Re: [AMBER] QM/MM MD B3LYP
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
*
https://na01.safelinks.protection.outlook.com/?url=http%3A%2F%2Flqcmm.qui.ufmg.br%2F&data=02%7C01%7Caxt651%40miami.edu%7Ca43bcafd8b0842fc0df608d55851c612%7C2a144b72f23942d48c0e6f0f17c48e33%7C0%7C0%7C636512030596901206&sdata=AghFgJGRAopYIBroU9e81gSRFKYe1TAO1Mu1BbnXP9c%3D&reserved=0
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
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> https://na01.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=02%7C01%7Caxt651%40miami.edu%7Ca43bcafd8b0842fc0df608d55851c612%7C2a144b72f23942d48c0e6f0f17c48e33%7C0%7C0%7C636512030596901206&sdata=AXI9Ouf0QOSuv%2BkAe%2B5Vu60QIguQjfkN%2BimOBqrRIi4%3D&reserved=0
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
https://na01.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=02%7C01%7Caxt651%40miami.edu%7Ca43bcafd8b0842fc0df608d55851c612%7C2a144b72f23942d48c0e6f0f17c48e33%7C0%7C0%7C636512030596901206&sdata=AXI9Ouf0QOSuv%2BkAe%2B5Vu60QIguQjfkN%2BimOBqrRIi4%3D&reserved=0
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jan 10 2018 - 10:30:02 PST
