Hi Christoph,
I retried the methanol/ibi_espresso tutorial and modified the bead
interaction of lennard-jones (inter 0 0 lennard-jones 1.0 1.0 1.12246 0.25
0.0 ) to replace the tabulated potential (inter 0 0 tabulated
"table_CG_CG.tab" ) in generate.tcl. However, I got the following error
message:
property not found: table
In my opinion, it means that the IBI procedure interfaced with espresso
only requires tabulated potential other than another type of interaction
(such as lennard-jones). Thus, we have to specify the initial guess of
tabulated potential (table_CG_CG.tab). Is that right?
Best Regards!
Zhicheng
在 2013年6月28日星期五UTC+8下午10时49分24秒，Christoph Junghans写道：
>
> 2013/6/28 Zhicheng <[email protected] <javascript:>>:
> > Dear all:
> >
> > The "hist" ("tab") command within csg_boltzmann tools to generate the
> > distribution function (tabulated potential), after post-processing, can
> be
> > used to derive bonded interaction ( e.g *.dist.tgt table_a1.tab
> table_b1.tab
> > in csg-tutorials/propane/ibi_espresso). However, the tabulated potential
> > required by non-bonded interaction can't obtain using this method.
> > Therefore, I want to know how to generate the tabulated potential for
> > non-bonded interaction ( such as table_CG_CG.tab in
> > csg-tutorials/methanol/ibi_espresso/generate_esp_from_gro). I will be
> > appreciative if anyone can help me!
> I think you mixing up two thing here.
>
> 1.) csg_inverse will generate table_CG_CG.tab during IBI procedure
> for you, the initial potential is calculated out of the rdf
> (rdf_methanol.xvg). So for IBI there is no initial table_CG_CG.tab
> needed.
> 2.) The files in generate_esp_from_gro are converts from gromacs input
> to espresso input (see generate.tcl). This was mainly done to allow
> user to compare the behavior of different simulation back-ends
> (espresso vs gromacs). In a real world study, there are very few cases
> where one would convert gromacs input files to espresso instead of
> simply using gromacs directly.
>
> Christoph
> >
> > Best Regards!
> >
> > Zhicheng
> >
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>
>
>
> --
> Christoph Junghans
> Web: http://www.compphys.de
>
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