[gmx-users] New Gromacs-CPMD QMMM webpage

[Pradip Biswas]

Hi Vidhya,

You can also find the qmmm_examples in your downloaded gromacs source code:
gmx-3.3.1_qmmm-1.3.2.

location:
gmx-3.3.1_qmmm-1.3.2/share/qmmm_examples

You will find the templates of  'CPMD_inp.tmpl'  and 'runcpmd' there in the
examples. However, all the runcpmd templates seem to be for parallel run. If
you use a serial version for CPMD, just use the following line in your
runcpmd (instead all those lamboot, lamclean, mpirun)

 (path to cpmd executable)/cpmd.x CPMD_inp.run

or simply

 cpmd.x CPMD_inp.run

if cpmd.x is globally accessible.

pb.

On Wed, Aug 20, 2008 at 6:55 AM, vidhya sankar <scvsankar_agr at yahoo.com>wrote:

>
> dear sir,
>             i am vidhya sankar speaking . i am not able to down load QM/MM
> exampiles files since it take much time and huge memory (156Mb) often net is
> disconnected
> could you please send some example input files of CPMD part  mainly 'CPMD_inp.tmpl'
> 'runcpmd' ?
> please i am expecting your reply soon
>
>
>
>
>
> --- On *Fri, 15/8/08, Pradip Biswas <biswas.pk at gmail.com>* wrote:
>
> From: Pradip Biswas <biswas.pk at gmail.com>
> Subject: [gmx-users] New Gromacs-CPMD QMMM webpage
> To: gmx-users at gromacs.org
> Date: Friday, 15 August, 2008, 4:41 AM
>
>
>  Dear Users,
> The modified Gromacs code for Gromacs-CPMD QMMM is now available at:
>
> http://www.tougaloo.edu/research/qmmm/
>
> Please note that we fixed a bug related to MM layering in the version
> gmx-3.3.1_qmmm-1.3.1 and uploaded a new version, gmx-3.3.1_qmmm-1.3.2. If
> you are using version 1.3.1, you should upgrade to v-1.3.2 or contact us (
> biswas.pk at gmail.com) to fix the typos in v-1.3.1.
>
> The site http://comppsi.csuohio.edu/groups/qmmm.html is offline because of
> lab renovation and will not be maintained hereafter. The Gromacs-CPMD page
> will henceforth be continued in the above mentioned site.
>
> Cheers,
> Pradip K Biswas.
>
>
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