[gmx-users] orca and qm/mm

[Javier Cerezo]

Try not leaving QMmethod andQMbasis entries empty even if these data are 
read from orca input (in BASENAME.ORCAINFO). You can check in the input 
files (.inp) generated by GROMACS the actual commands used by ORCA.

El 07/11/11 13:54, xi zhao escribió:
> All users:
>
> According to http://wwwuser.gwdg.de/~ggroenh/qmmm.html#code 
> <http://wwwuser.gwdg.de/%7Eggroenh/qmmm.html#code>, I want to build 
> qm/mm calculation by using gromacs 4.5.3 + orca 2.8.0. I set up the 
> BASENAME, ORCA_PATH and BASENAME.ORCAINFO as told in the instruction.
>
> BASENAME=pyp_qm
>
> here is the BASENAME.ORCAINFOfile:
>
> ! RKS B3LYP/G SV(P) TightSCF Opt
>
> here is the md file:
>
> integrator= md
>
> tinit= 0
>
> dt= 0.001
>
> nsteps= 500
>
> nstcomm= 1
>
> comm_grps= system
>
> emtol= 100.0
>
> emstep= 0.001
>
> nstcgsteep= 50
>
> nstxout= 1
>
> nstvout= 1
>
> nstfout= 1
>
> nstlog= 1
>
> nstenergy= 1
>
> nstxtcout= 1
>
> xtc_grps= system
>
> energygrps= QMatoms rest_Protein SOL
>
> nstlist= 10
>
> ns_type= grid
>
> pbc= xyz
>
> rlist= 1.0
>
> coulombtype= cut-off
>
> rcoulomb = 1.4
>
> epsilon_r= 1
>
> vdwtype= Cut-off
>
> rvdw= 1.4
>
> tcoupl= berendsen
>
> tc-grps= rest_Protein SOL QMatoms
>
> tau_t= 0.1 0.1 0 ; QM atoms are uncoupled
>
> ref_t= 300 300 300
>
> Pcoupl= Berendsen
>
> pcoupltype= isotropic
>
> tau_p= 1.0
>
> compressibility= 4.5e-5
>
> ref_p= 1.0
>
> free_energy= no
>
> init_lambda= 0
>
> delta_lambda= 0
>
> QMMM= yes
>
> QMMM-grps= QMatoms
>
> QMmethod=
>
> QMbasis=
>
> QMMMscheme= normal
>
> QMcharge= -1
>
> CASelectrons=
>
> CASorbitals=
>
> SH=
>
> gen_vel= no
>
> gen_temp= 300
>
> gen_seed= 173529
>
> constraints= all-bonds
>
> constraint_algorithm= LINCS
>
> unconstrained_start= yes
>
> shake_tol= 0.0001
>
> lincs_order= 4
>
> lincs_warnangle= 30
>
> morse= no
>
> According to the instruction "In the ORCAINFO-file the method, basis 
> set and all other ORCA-specific keywords must be given. (This also 
> means that QMmethod and QMbasis from the mdp-file are ignored).", the 
> QMmethod and QMbasis are blank,
>
> But When grompp
>
> grompp_c -f pyp.mdp -c pyp.gro -p pyp.top -n pyp.ndx -o pyp_qm.tpr
>
> ..........
>
> Fatal error:
>
> Invalid QMMM input: 1 groups 0 basissets and 0 methods.
>
> How to deal with it? Please help me!
>
> 4 
> <http://cn.webmessenger.yahoo.com/index.php?t=1&to=eWlkPXpoYW94aWl0YzIwMDI-&sig=703fa929658518b2720b087c59cd85f2dabf8844>
>
>
>

-- 
Javier CEREZO BASTIDA
PhD Student
Physical Chemistry
Universidad de Murcia
Murcia (Spain)
Tlf.(+34)868887434

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