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

Bao Kai paeanball at gmail.com
Tue Jun 12 21:28:07 CEST 2012

Hi, Dawei,

We have some other codes. Sometimes, we can not know the range of the
physical parameters we need in advance. When we do the simulation, we
may find some required properties are not ready, then we need to run
some MD simulations to get the values of the properties. Then the
simulation can continue.

We want to do the MD simulations only when necessary and we want to do
the MD simulations automatically.

So I am wondering if we can complete some MD simulations and get the
required analysis results by calling the functions inside Gromacs

Thank you very much.

Best Regards,

>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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