Hi frank,
I'm doing the IBI process for dgeba. After added the pressure
correction, the distribution and density are all close to the full-atomic
system. But when I use these final potential tables to do the tensile
simulation for CG system, the system is unstable. And the stress-strain
curve is extrmely terrible. I saw you get a extremely good stress-strain
curve from your attched file. I want to konw how could I get a good
stress-strain curve with these potential tables? Or there still need some
post process for these tables?
I would really appreciate your advise. Thanks in advance!
Lee
在 2015年10月18日星期日 UTC+8下午11:15:50，frank Zack写道：
>
> Hi Christoph,
>
> thx again for your support this great tool. Im glad I didnt give up.
> Meanwhile I've tested my new cg-potential in a tensile test of 40 chains
> of PP each having 2400 repeats units. The result is surprisignly close to
> the experiment (simulation is still running) and i can use a timestep of 30
> fs.
>
> I surley can share my little code-modifications. But its very sloppy and I
> just built a little "workaround". However, I've appended the modified
> files and if you replace the original scripts, votca will only work with
> lammps and no pressure correction is implemented yet. So do a backup of
> those files.
> csg_stat is replaced by a simple bash script. The rdfs and distributions
> are calculated within lammps as defined in the lammps-input-script. The
> lammps-script calls another bash-script which converts the tables from
> gromacs-units to units-real (see lammps doc:distance=Angstrom,
> Energy=kcal/mole). This file has to be added into the <filelist> -section
> in your settings.xml. The options for the histrograms need to be adjusted
> in the lammps-input script. The values defined in settings.xml are ignored.
>
> Keep in mind: Im not a professional, this is only a little hack. Its not a
> full implementation and im not a about to learn perl to do so. Its working
> for me and maybe it will work for somebody else too..
>
> regards,
> frank.
>
>
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