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Dear Xi Zhao,<br>
<br>
The ORCAINFO file is no tok. You should not give the Opt keyword
there. GMX is taking care of the optimization. If you provide the
Opt keyword, ORCA will do an optimization in each QM forces
calculation, but neglecting the QM-MM interactions, and this is not
what you want.<br>
<br>
So keep <br>
<br>
! RKS B3LYP/G SV(P) TightSCF Opt<br>
<br>
Hope that helps,<br>
Christoph<br>
<br>
On 11/07/2011 03:45 PM, xi zhao wrote:
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<br>
in addition, how to write ORCAINFO? Is my file right?</div>
<div><br>
! RKS B3LYP/G SV(P) TightSCF Opt or RKS B3LYP/G SV(P)
TightSCF Opt </div>
<div><br>
<br>
--- <b>11年11月7日，周一, Gerrit Groenhof <i><a class="moz-txt-link-rfc2396E" href="mailto:ggroenh@gwdg.de"><ggroenh@gwdg.de></a></i></b>
写道：<br>
</div>
<blockquote style="border-left: 2px solid rgb(16, 16,
255); padding-left: 5px; margin-left: 5px;"><br>
发件人: Gerrit Groenhof <a class="moz-txt-link-rfc2396E" href="mailto:ggroenh@gwdg.de"><ggroenh@gwdg.de></a><br>
主题: [gmx-users] Re 1. orca and qm/mm (xi zhao)<br>
收件人: <a class="moz-txt-link-abbreviated" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
日期: 2011年11月7日,周一,下午9:23<br>
<br>
<div class="plainMail">Try to remove these lines, or put
something there. The input is ignored, but since
strings are used as input (for use in multui-layer
oniom), leaving blank causes an error.<br>
<br>
Gerrit<br>
On 7 Nov 2011, at 14:21, <a moz-do-not-send="true"
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wrote:<br>
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> 1. orca and qm/mm (xi zhao)<br>
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>
----------------------------------------------------------------------<br>
> <br>
> Message: 1<br>
> Date: Mon, 7 Nov 2011 20:54:04 +0800 (CST)<br>
> From: xi zhao <<a moz-do-not-send="true"
href="http://cn.mc151.mail.yahoo.com/mc/compose?to=zhaoxiitc2002@yahoo.com.cn"
ymailto="mailto:zhaoxiitc2002@yahoo.com.cn">zhaoxiitc2002@yahoo.com.cn</a>><br>
> Subject: [gmx-users] orca and qm/mm<br>
> To: <a moz-do-not-send="true"
href="http://cn.mc151.mail.yahoo.com/mc/compose?to=gmx-users@gromacs.org"
ymailto="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
> Message-ID:<br>
> <<a moz-do-not-send="true"
href="http://cn.mc151.mail.yahoo.com/mc/compose?to=1320670444.82465.YahooMailClassic@web15103.mail.cnb.yahoo.com"
ymailto="mailto:1320670444.82465.YahooMailClassic@web15103.mail.cnb.yahoo.com">1320670444.82465.YahooMailClassic@web15103.mail.cnb.yahoo.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
> <br>
> All users:<br>
> <br>
> <br>
> According to <a moz-do-not-send="true"
href="http://wwwuser.gwdg.de/%7Eggroenh/qmmm.html#code"
target="_blank">http://wwwuser.gwdg.de/~ggroenh/qmmm.html#code</a>,
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. <br>
> BASENAME=pyp_qm<br>
> here is the BASENAME.ORCAINFO file:<br>
> ! RKS B3LYP/G SV(P) TightSCF Opt<br>
> <br>
> here is the md file:<br>
> integrator = md<br>
> tinit = 0<br>
> dt = 0.001<br>
> nsteps = 500<br>
> nstcomm = 1<br>
> comm_grps = system<br>
> <br>
> emtol = 100.0<br>
> emstep = 0.001<br>
> nstcgsteep = 50<br>
> <br>
> nstxout = 1<br>
> nstvout = 1<br>
> nstfout = 1<br>
> nstlog = 1<br>
> nstenergy = 1<br>
> nstxtcout = 1<br>
> xtc_grps = system<br>
> energygrps = QMatoms rest_Protein
SOL<br>
> <br>
> nstlist = 10<br>
> ns_type = grid<br>
> pbc = xyz<br>
> rlist = 1.0<br>
> <br>
> coulombtype = cut-off<br>
> rcoulomb = 1.4<br>
> epsilon_r = 1<br>
> vdwtype = Cut-off<br>
> rvdw = 1.4<br>
> <br>
> tcoupl = berendsen<br>
> tc-grps = rest_Protein SOL
QMatoms<br>
> tau_t = 0.1 0.1 0 ; QM atoms
are uncoupled<br>
> ref_t = 300 300 300<br>
> Pcoupl = Berendsen<br>
> pcoupltype = isotropic<br>
> tau_p = 1.0<br>
> compressibility = 4.5e-5<br>
> ref_p = 1.0<br>
> <br>
> free_energy = no<br>
> init_lambda = 0<br>
> delta_lambda = 0<br>
> QMMM = yes<br>
> QMMM-grps = QMatoms<br>
> QMmethod =<br>
> QMbasis =<br>
> QMMMscheme = normal<br>
> QMcharge = -1<br>
> CASelectrons =<br>
> CASorbitals =<br>
> SH =<br>
> <br>
> gen_vel = no<br>
> gen_temp = 300<br>
> gen_seed = 173529<br>
> <br>
> constraints = all-bonds<br>
> constraint_algorithm = LINCS<br>
> unconstrained_start = yes<br>
> shake_tol = 0.0001<br>
> lincs_order = 4<br>
> lincs_warnangle = 30<br>
> morse = no<br>
> 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, <br>
> But When grompp<br>
> grompp_c -f pyp.mdp -c pyp.gro -p pyp.top -n
pyp.ndx -o pyp_qm.tpr<br>
> ……….<br>
> Fatal error:<br>
> Invalid QMMM input: 1 groups 0 basissets and 0
methods.<br>
> <br>
> How to deal with it? Please help me!<br>
> <br>
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