回复： [gmx-users] Re: 6. ORCA and dummy atom in the gromacs (xi zhao)

[xi zhao]

Dear sir:
 this is my BASENAME.ORCAINFO: 
! rks b3lyp svp tightscf opt grid4 nofinalgrid
! normalprint
! rijcosx sv/j
*xyz -1 2
S 2.983 3.527 3.279
C 3.007 3.497 3.463
C 3.156 3.478 3.230
C 3.174 3.484 3.088
O 3.236 3.446 3.317
C 3.296 3.455 3.037
C 3.338 3.447 2.901
C 3.473 3.421 2.865
C 3.520 3.429 2.736
C 3.426 3.460 2.629
C 3.291 3.474 2.666
C 3.248 3.466 2.795
H 3.102 3.541 3.489
H 2.938 3.561 3.515
LA 3.005 3.402 3.492
H 3.094 3.510 3.023
H 3.375 3.437 3.113
H 3.543 3.399 2.942
H 3.623 3.409 2.711
O 3.460 3.469 2.507
H 3.223 3.491 2.585
H 3.143 3.475 2.810
*
in fact,   the stand-alone version of Orca can normal calculates it, of course, LA must be replaced by DA ( dummy atom in ORCA), 
but if use LA in gromacs/ORCA, " Unless this is specifically allowed this means that the basis set is not 
   available for this element - Aborting the run" 




--- 11年11月9日，周三, Gerrit Groenhof <ggroenh at gwdg.de> 写道：


发件人: Gerrit Groenhof <ggroenh at gwdg.de>
主题: [gmx-users] Re: 6. ORCA and dummy atom in the gromacs (xi zhao)
收件人: gmx-users at gromacs.org
日期: 2011年11月9日,周三,下午3:30


Did you run also your QM subsystem with the stand-alone version of Orca?
>     6. ORCA and dummy atom in the gromacs (xi zhao)
> 
> 
Gerrit
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