[gmx-users] Regarding GROMACS interface with G03

Javier Cerezo 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.
> +91-9686933963.*

PhD Student
Physical Chemistry
Universidad de Murcia
Murcia (Spain)
Tel: (+34)868887434
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