On Fri, Nov 16, 2018 at 6:23 AM Lee <liuchongm...@gmail.com> wrote:
>
> Hello votca users
> I‘m trying to get the cg potential of DGEBA using IBI method. One dgeba
> molecular is coarse grained with 3 beads, named as C A C. So in this system,
> there are two types of beads (C and A), one type of bond (C-A), one type of
> angle (CAC) and three types of non bonded interaction (CC, AA, CA). These
> target distributions and CG model are all obtained from lammps dump file
> manually. All of these target distributons have been smoothed.
> Firstly, I do the ibi for all objects in order to get the bonded potential
> table from step_001. Then, I just do the ibi process for non bonded
> interaction. But with the process of iteration going on, the error "Pair
> distance < table inner cutoff" occured during the MD simulation by LAMMPS.
> And the rdf seems not to converge. I have tried several times with different
> parameter for <table_begin>, but the error still occurs at some iteration
> step. The configuration dump from lammps shows that some beads get together,
> which is unnormal.
> The attached files are the setting files and target distributions. Can
> somebody point out my mistake? How could I modify my setting file?
> I would really appreciate your advise. Thanks in advance!
It seems you are doing things pretty correct already, sometimes it
helps to add an additional purely repulsive interaction in LAMMPS to
prevent close contacts ("Pair distance < table inner cutoff").
Christoph
> Lee
>
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Christoph Junghans
Web: http://www.compphys.de
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