Hi All, I am trying to define a bond between two molecules. Their parameters are defined in separate itp files: molA.itp and molB.itp. I know I can combine both the itp files but I am just wondering if I can define extra bonds/angles joining two molecules in a separate itp file taking care of atom numbers. To test it I defined an extra bond joining two atoms (elastic bond) from two molecules in a separate bond.itp file but it does not look like molecules come close at all. Not sure this is a correct way. And, also is there a way I can print the bond parameters from tpr file to confirm whether all the bonds and angles are read from itp files.
My top file looks like this #include "mol1.itp" #include "mol2.itp" #include "bond.itp" [ system ] test [ molecules ] ; name number molA 1 molB 1 Thanks. Dave -- 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.
