[gmx-users] Re: QMMM cpmd

Christoph Riplinger cri at thch.uni-bonn.de
Thu Jul 1 11:04:34 CEST 2010

Hi Stefan,

Sorry for answering this post so late. The ORCA QM/MM-interface will be 
part of the next gmx release which should come in the following days, as 
far as I know.

Hope that helps,


On 06/01/2010 05:28 PM, Christian Seifert wrote:
> Hi Stefan,
> Orca is quite ok (but scalability is not comparable with CPMD). Two mpi
> versions should be no problem. I have several mpis running here...
> @all: Is there an Orca support in 4.0.7 or do one has to use some latest
> git stuff?
> I never tried semi-empiric (mopac) and as far a I know the other QM
> programs do not scale that good.
> Greets,
> Christian
> On Tue, 2010-06-01 at 11:02 -0300, stefhoor wrote:
>> Hi Christian, that's a pity, isn't it? I don't think I will use this
>> ancient version of gromacs. It is actually quite hard to use QM/MM
>> with gromacs, I've tried to compile with mopac, and failed. I still
>> don't know what the problem is. Gerrit answered my email saying u
>> should link everything with g2c and I still don't have a clue what he
>> meant with that. Gamess-UK is paid, and I am not willing to pay for
>> something if I don't even know if I will be able to compile with
>> gromacs. Same thing for Gaussian. ORCA has no support for lam-mpi, and
>> I don't know if I can hold two versions of mpi on my computers.
>> I would really appreciate some suggestion know. I need to model an
>> enzymatic reaction and was planning to do it using QM/MM. Actually, I
>> am still planning, but I need just a bit of, let's say, guidance,
>> right now.
>> Thank you in advance
>>> Hi Stefan,
>>> unfortunately, cpmd-qmmm does not seem to be part of the standard
>>> gromacs version. If you want to use it, you have to use some ancient
>>> versions of gromacs and the patch from this page:
>>> http://www.tougaloo.edu/research/qmmm/index.htm
>>> If you have a big QM box, the superiority of cpmd in scalability is
>>> worth the afford of using an old GMX version. AFAIK there is no other
>>> qmmm possibility if you want to use the planar wave technique (and
>>> therefor the fantastic scalability). [Please correct me, if I am
>>> wrong...]
>>> Greets,
>>> Christian
>>> On Mon, 2010-05-31 at 20:49 -0300, Stefan Hoorman wrote:
>>>> I've downloaded gromacs from the git repository. I type ./bootstrap
>>>> and get loads of warnings like this
>>>> configure.ac:414: warning: AC_CACHE_VAL(ac_m_cpu_7450, ...):
>>>> suspicious cache-id, must contain _cv_ to be cached
>>>> configure.ac:414: warning: AC_CACHE_VAL(ac_m_tune_970, ...):
>>>> suspicious cache-id, must contain _cv_ to be cached
>>>> Plus, when I type ./configure CFLAGS=-DGMX_QMMM_CPMD --with-qmmm-cpmd,
>>>> configure runs fine except for this warning:
>>>> configure: WARNING: unrecognized options: --with-qmmm-cpmd
>>>> I figure that if ./configure does not recognize the cpmd option, there
>>>> is no point in trying to compile gromacs with cpmd, I mean, the "make"
>>>> command is not going to include cpmd, or is it?
>>>> Some help on the matter would be appreciated.
>>>> Thank you
>>> --
>>> M.Sc. Christian Seifert
>>> Department of Biophysics
>>> University of Bochum
>>> ND 04/67
>>> 44780 Bochum
>>> Germany
>>> Tel: +49 (0)234 32 28363
>>> Fax: +49 (0)234 32 14626
>>> E-Mail: cseifert at bph.rub.de
>>> Web: http://www.bph.rub.de

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