Re: 回复： [gmx-users] Re 1. orca and qm/mm (xi zhao)

2011-11-10 Thread Christoph Riplinger
Dear Xi Zhao, 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. So k

Re: 回复： [gmx-users] Re 1. orca and qm/mm (xi zhao)

2011-11-08 Thread xi zhao
-- Program mdrun_p, VERSION 4.5.3 Source code file: qm_orca.c, line: 409 Fatal error: Call to '/home/user/orca_x86_64_exe_r2131/orca pyp_qm   how to write the  BASENAME.ORCAINFO? how to deal with LA ?  --- 11年11月8日，周二, Micha Ben Achim Kunze 写道： 发件人: Micha Ben Achim Kunze 主题: Re: 回复： [gmx-us

Re: 回复： [gmx-users] Re 1. orca and qm/mm (xi zhao)

2011-11-08 Thread Micha Ben Achim Kunze
yahoo.com/index.php?t=1&to=eWlkPXpoYW94aWl0YzIwMDI-&sig=703fa929658518b2720b087c59cd85f2dabf8844> --- *11年11月7日，周一, Micha Ben Achim Kunze //* 写道： 发件人: Micha Ben Achim Kunze 主题: Re: 回复： [gmx-users] Re 1. orca and qm/mm (xi zhao) 收件人: gmx-users@gromacs.org 日期: 2011年

Re: 回复： [gmx-users] Re 1. orca and qm/mm (xi zhao)

2011-11-07 Thread xi zhao
a question raised:  how to deal with LA in the QMatoms in orca inputfile? using DA ( dummy atom in the ORCA) repaces LA in the QMatoms in the gromacs ? please give me a suggestion! Thank you! --- 11年11月7日，周一, Micha Ben Achim Kunze 写道： 发件人: Micha Ben Achim Kunze 主题: Re: 回复： [gmx-users] Re

Re: 回复： [gmx-users] Re 1. orca and qm/mm (xi zhao)

2011-11-07 Thread Micha Ben Achim Kunze
From the output it looks like you forgot the --without-qmmm-gaussian flag while compiling. Micha On 07/11/11 14:42, xi zhao wrote: When remove these lines, the errros still :Fatal error: Invalid QMMM input: 1 groups 0 basissets and 0 methods; when put something there, ( QMmethod =rhf;QMbasis =s