Hi,every one! I'm using opls aa in gromacs to conduct constant-PH MD. In my system,PH is equal to 13.There are three kind of groups, NA+,OH- and H2O. The itp file for OH- is created by myself.
After having finished the genbox and genion steps sucessfully, i met a problem in energy minimization step. The output information says:Invalid bond type 1000. But i don't really understand what the exact problem is. Tried to remove bond definition in itp file for OH-, don't work. Tried to remove bond definition in ffbonded.itp for OH-, don't work. Replaced OH- with CL-,error infomation disappeared. I believe the problem is related to OH- force field parameters,but don't know how to deal with it. Can anyone help me? Tao Wang Thank You! -- 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.
