I don't think that anything other than singlet spin states are currently
implemented in SQM, so you may be out of luck.
Regards,
Brian
On Tue, Jun 3, 2014 at 10:39 AM, Jinfeng Huang <wwsshhjjff00.163.com> wrote:
> Dear Amber users:
> I use Amber11 (AmberTools1.5) to carry out a simulation with odd number
> of electrons in the QM system, but it warned as follows:
>
> ------------------------Warnings---------------------------------------------
> PARAMETER RANGE CHECKING:
> parameter QMMM: (Spin State) has value 2
> This is outside the legal range
> Lower limit: 1 Upper limit: 1
> The limits may be adjustable; search in the .h files
>
> ------------------------------------------------------------------------------------
> How can I solve the problem ? My input file of the QM part is as
> follows:
> ---------------------------input file-------------------------------------
> &qmmm
> qmmask=':CIE,CYC',
> qmcharge=0,
> spin=2,
> qm_theory='PM3'
> /
>
> ----------------------------------------------------------------------------
> Terveisin,
> Jinfeng
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
University of Minnesota - Twin Cities : Center for Integrative
Proteomics Room 308
Graduate Program in Chemical Physics : 174 Frelinghuysen Road,
Department of Chemistry : Piscataway, NJ
08854-8066
radak004.umn.edu :
radakb.biomaps.rutgers.edu
====================================================================
Sorry for the multiple e-mail addresses, just use the institute appropriate
address.
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Received on Tue Jun 03 2014 - 08:30:03 PDT
