[gmx-users] orca and qm/mm

[Micha Ben Achim Kunze]

Just put something in QMMMscheme etc.. This will subsequently be 
overwritten by whatever you have in your ORCA file.

Micha
On 07/11/11 12:54, xi zhao wrote:
> 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>
>
>
>

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