Re: [votca] Force on CG particles

2017-05-30 21:37 GMT-06:00 M. Chakraborty : > I am interested in simulating 2 site coarse-grained representation of > methanol. In order to compare how forces are preserved in the > CG-representation and the all-atom simulation, I have mapped the all-atom > trajectory into

[votca] Force on CG particles

I am interested in simulating 2 site coarse-grained representation of methanol. In order to compare how forces are preserved in the CG-representation and the all-atom simulation, I have mapped the all-atom trajectory into CGtraj.xtc using the following command: csg_map --top topol.tpr --trj

[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