[gmx-users] gromacs energy minimization fatal error: Invalid bond type 1000 in constant-PH MD
wangtaoone at hotmail.com
Wed May 25 12:06:09 CEST 2016
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?
More information about the gromacs.org_gmx-users