>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 <[email protected]> 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 [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 -- 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
