[gmx-users] Regarding GROMACS interface with G03
jcb1 at um.es
Fri May 18 13:43:06 CEST 2012
According to the roadmap that you mentioned, the first thing to do is to
change a little bit some parts of the g03 code, and reinstalling it from
this new source. So, you can do it only if your g03 license includes
access to the source code.
If not, you can try other QM packages, such as ORCA, where there almost
no extra work but a standard installation of ORCA and some issues when
launching the job that you'll find in the GROMACS website.
El 18/05/12 13:04, Ravi Kumar Venkatraman escribió:
> Dear all,
> Could anybody help me installing the gromacs with g03
> which is already installed in a cluster. Please help me in this
> regard. I tried to follow the roadmap for QMMM with g03 but nothing I
> could understand. Please help me where to start for installing the
> gromacs with g03.
> Thank you
> *With Regards,
> Ravi Kumar Venkatraman,
> IPC Dept., IISc,
> Bangalore, INDIA.
Javier CEREZO BASTIDA
Universidad de Murcia
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