Hi there,
I have a Lammps trajectory and corresponding topology and mapping XML
files, so everything seems to work fine with csg_boltzmann and csg_stat
scripts and I am able to generate CG-tables both for bonded and non-bonded
interactions. However, when I try to convert resampled and extrapolated
bonded potential with the following script csg_call convert_potential lammps
got this message:
ERROR:
potential_to_generic.sh: conversion of bonded interaction to generic tables
is not implemented yet!
Is there any proper way to prepare a smoothed extrapolated bonded potential
for Lammps? I've tried csg_resample with --derivative option together with
the smoothed potential from csg_boltzmann output, but *all* the table
values were marked with "o" sign, meaning they will be extrapolated later,
and exactly this scenario one has to avoid when preparing tabulated
potential for Lammps.
--Vitalie
PS: I am using 1.3-dev version of votca.
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