unanswered Martini2 RNA Backbone Dihedrals duplicate atom index error

  • subha
  • subha's Avatar Topic Author
  • Offline
  • Fresh Boarder
More
3 months 1 week ago #9363 by subha
HI,
I was trying to coarse grain RNA using Martini2 RNA Model. I found that the RNA Bacbone dihedrals have been defined using duplicate beads For example,

Beads ; type ;equilibrium distance ;force.c ;multiplicity
BB1 BB2 BB3 BB1 2 0 3.5 1
BB2 BB3 BB1 BB2 1 0.04 1 1
BB3 BB1 BB2 BB3 9 -10.02 1.5 2
BB3 BB1 BB2 BB3 9 10.02 1.5 2

As a result the resulting molecule.itp file has duplicate atom indices in and I am getting the error : Duplicate atom index in dihedrals when the molecule.itp file is being read by grompp. Shouldn't dihedrals have all distinct points? Any suggestions would be great. Thanks!

Please Log in or Create an account to join the conversation.

Time to create page: 0.095 seconds