RE: [gmx-users] Creating an infinite sheet of grapheme

080...@vt.edu> Content-Type: text/plain; charset=ISO-8859-1; format=flowed On 8/29/13 5:28 AM, #TAN BENG HAU IAN# wrote: > Dear all, > > I am trying to simulate a graphene sheet, periodic in xy. I am using Gromacs > 4.5.5. My simulation fails before I can complete an energy minimi

[gmx-users] Creating an infinite sheet of graphene

Dear all, I am trying to simulate a graphene sheet, periodic in xy. I am using Gromacs 4.5.5. My simulation fails before I can complete an energy minimisation in mdrun. For the force field I added the following lines to atomname2type.n2t of a copy of oplsaa.ff 3 C opls_145 0.0 12.011 3 C 0.14