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 library. Thank you very much. Best Regards, Kai >From your description, why not just write a script to run various Gromacs programs (MD, analysis, etc)? dawei 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 > -- > gmx-users mailing list gmx-users at gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-request at gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
