Hi I have to impose a spherocylindrical confinement on the particles I am currently performing simulation with. For that I will appreciate your feedback/comments regarding two of my plans:
1. I was mainly looking at flat-bottomed potential option within gromacs to see if it can be used to implement a spherocylindrical confinement. However, the current implementation of gromacs works with either for sphere or cylinder. But it is not implemented for spherocylinder. I was wondering whether it is possible to create a combination of both of the existing flatbottomed potential to obtain a spherocylindrical potential. If the current gromacs implementation does not allow us to create a spherocylindrical flat-bottomed potential, can someone point out the location of relevant source code in gromacs directory where the flat-bottomed potential is implemented ? I could then modify the source code for a spherocylindrical geometry. 2. I was also thinking of alternative way of incorporating spherocylindrical confinement by adding a table potential. But my question is that one needs to define an energy group which will be interacting by this table potential. But the spherocylindrical geometry does not have any particle in boundary. In that case, how can one proceed? Your response will be appreciated. Jagannath -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.