[votca] Re: two site CG model for methanol

Thanks :) On Monday, May 29, 2017 at 8:27:41 PM UTC+5:30, mbu20...@gmail.com wrote: > > Hi, > > I am trying to extend the methanol single site tutorial to get two site CG > model. I keep getting domain decomposition error when > I try to run IBI on this sytem. I have attached the mapping -

Re: [votca] Re: two site CG model for methanol

2017-05-30 22:36 GMT-06:00 : > I have used only the non-bonded interactions. My reference RDFs (attached) > do not show any bonded interactions, but the RDFs obtained on performing IBI > shows a sharp peak at lower distances > corresponding to bond distributions (attached).

[votca] Re: two site CG model for methanol

Thanks again . Without the bonded interactions, the domain decomposition error is resolved. On Monday, May 29, 2017 at 8:27:41 PM UTC+5:30, mbu20...@gmail.com wrote: > > Hi, > > I am trying to extend the methanol single site tutorial to get two site CG > model. I keep getting domain

[votca] Re: two site CG model for methanol

Thanks Chirstoph. The table_b1.xvg file looks fine (I have also attached it). I have tried other min and max values, but the domain decomposition error still persists. Can you please elaborate on how to invert the potential and use it as an initial guess ( I am new to votca, if a solution to