[gmx-users] Can Gromacs functions be called by some other codes?

Da-Wei Li lidawei at gmail.com
Tue Jun 12 21:17:16 CEST 2012

>From your description, why not just write a script to run various
Gromacs programs (MD, analysis, etc)?


On Tue, Jun 12, 2012 at 2:43 PM, Bao Kai <paeanball at gmail.com> wrote:
> Hi, all,
> I am wondering if Gromacs functions can be called by some other codes.
>  I know we get some library files and header files and we can write
> our own analysis tools.
> But I still wonder to what extent the gromacs can be coupled to other codes.
> For example, can we just generate the topology and .gro and .mdp files
> ( we can write our own code to do that ), then call the the functions
> or procedures in Gromacs library to complete the MD simulation, and
> then call some functions to return the analysis results, such as
> density, viscosity, and etc.
> Thank you very much.
> Best Regards,
> Kai
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