Currently my error is (as shown in inverse.log) :
Library file table_CC_DH1.xvg not found in current dir nor in default
directories.
(You can set the directories to search with the GMXLIB path variable)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
However, this is the file I am trying to calculate using csg_inverse:
My settings files for the interaction looks like:
<non-bonded>
<!-- name of the interaction -->
<name>CC-DH1</name>
<!-- types involved in this interaction -->
<type1>CC</type1>
<type2>DH1</type2>
<!-- dimension + grid spacing of tables for calculations -->
<min>0</min>
<max>1.5</max>
<step>0.01</step>
<inverse>
<!-- target distribution (rdf), just give gromas rdf.xvg -->
<target>CC-DH1.dist.tgt</target>
<!-- update cycles -->
<do_potential>1 0 0</do_potential>
<!-- additional post processing of dU before added to potential -->
<post_update></post_update>
<!-- additional post processing of U after dU added to potential -->
<post_add>convergence</post_add>
<!-- name of the table for gromacs run -->
<gromacs>
<table>table_CC_DH1.xvg</table>
</gromacs>
</inverse>
</non-bonded>
What could be problem? And thank you for the support.
On Tuesday, February 28, 2017 at 4:14:47 PM UTC-6, Christoph Junghans wrote:
>
> 2017-02-28 15:08 GMT-07:00 Bijay Shrestha <[email protected]
> <javascript:>>:
> > Thank you for the help. It works now. My mistake was in my settings.xml
> ( I
> > had an extra </nonbonded> in the file). However, I also faced another
> > problem. The problem now is that, suppose I have two beads namely A1 and
> B1.
> > I have given dis.tgt for A1-B1. It is still asking me B1-A1 tables too.
> Do I
> > need to have both interactions? A1-B1 and B1-A1 interactions mentioned?
> No, you just need one! See the propane example:
> https://github.com/votca/csg-tutorials/blob/master/propane/ibi/settings.xml
> it only has A-B.
>
> Christoph
> >
> > On Monday, February 27, 2017 at 3:39:09 PM UTC-6, Christoph Junghans
> wrote:
> >>
> >> 2017-02-27 13:35 GMT-07:00 Bijay Shrestha <[email protected]>:
> >> > Hi there,
> >> > I had obtained bonded tabulated potentials for our study molecule
> using
> >> > csg_boltzmann. Then using the tables of bonded potential, I am
> working
> >> > on
> >> > the non-bonded interaction using csg_inverse. For this, I have edited
> >> > the
> >> > settings.xml and grompp.mdp, topol.top of propane tutorial for our
> >> > system. I
> >> > compared my files with the propane systems files for ibi run.
> However,
> >> > when
> >> > I ran the csg_inverse --options settings.xml, it terminates
> >> > (prints"Terminated") without any error message or inverse.log. Could
> you
> >> > help me answering what could I have been missing?
> >> 1.) Does the original tutorial work? (If not it might be a computer
> >> system issue).
> >> 2.) Make sure your settings.xml is a valid xml, check that with
> >> $ xmlwf settings.xml
> >> 3.) Run csg_inverse in debug mode:
> >> $ csg_inverse --debug --options settings.xml
> >>
> >> Christoph
> >> >
> >> > --
> >> > You received this message because you are subscribed to the Google
> >> > Groups
> >> > "votca" group.
> >> > To unsubscribe from this group and stop receiving emails from it,
> send
> >> > an
> >> > email to [email protected].
> >> > To post to this group, send email to [email protected].
> >> > Visit this group at https://groups.google.com/group/votca.
> >> > For more options, visit https://groups.google.com/d/optout.
> >>
> >>
> >>
> >> --
> >> Christoph Junghans
> >> Web: http://www.compphys.de
> >
> > --
> > You received this message because you are subscribed to the Google
> Groups
> > "votca" group.
> > To unsubscribe from this group and stop receiving emails from it, send
> an
> > email to [email protected] <javascript:>.
> > To post to this group, send email to [email protected]
> <javascript:>.
> > Visit this group at https://groups.google.com/group/votca.
> > For more options, visit https://groups.google.com/d/optout.
>
>
>
> --
> Christoph Junghans
> Web: http://www.compphys.de
>
--
You received this message because you are subscribed to the Google Groups
"votca" group.
To unsubscribe from this group and stop receiving emails from it, send an email
to [email protected].
To post to this group, send email to [email protected].
Visit this group at https://groups.google.com/group/votca.
For more options, visit https://groups.google.com/d/optout.
