Re: [votca] Exclusion list

2018-04-13 Thread Christoph Junghans
On Fri, Apr 13, 2018 at 8:57 AM, Alexander Alexander wrote: > > Dear all, > > In CG parametrisation of one of my molecule which has 45 atoms, using BI for > bonded and IBI for nonbonded parameters, a 900 ns simulation of the single > molecule in vacuum has been already

Re: [votca] Exclusion list

2018-04-13 Thread Christoph Junghans
On Fri, Apr 13, 2018 at 12:00 PM, Alexander Alexander wrote: > Hi Christoph, > Thank you for your response. > > As I pointed out, my goal is to do BI for bonded and IBI for nonbonded; for > the BI bonded, I was wondering If I should consider periodicity for the >

[votca] Exclusion list

2018-04-13 Thread Alexander Alexander
Dear all, In CG parametrisation of one of my molecule which has 45 atoms, using *BI for bonded and IBI for nonbonded parameters*, a 900 ns simulation of the single molecule in vacuum has been already completed while I forgot including the exclusions list gotten from csg_boltzmann in to my