Dear Votca Users,
I have tested fmatch and ibi methods in methanol of csg-tutorials. As
I understood, both fmatch and ibi derived non-bonded potentials. Therefore,
I ran fmatch in atomistic directory, and ran ibi in ibi directory. fmatch
is much faster than ibi method.
In the default iteration of 300 in settings.xml in ibi directory, it
takes long, and now iteration is step_220.
I would like to compare two potential results. I first coverted
CG-CG.force file to potential using the following.
csg_call table integrate CG-CG.force minus_CG_CG.pot
It successfully generated "minus_CG_CG.pot".
Now, I compared some results obtained from ibi methods. I looked at the
step_200 directory. There is "CG-CG.pot.new". However, none of any files
look similar to "minus_CG_CG.pot" from fmatch method.
I think that the "minus_CG_CG.pot" is derived from -grandient (U) = F. Do I
need to change the sign in the minus_CG_CG.pot file in order to use the
tabulated potential?
or using csg_call talbe linearop minus_CG_CG.pot CG_CG.pot -1 0 is should
be fine for converting the final potential file?
Best regards,
Changwoon Jang,
--
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 http://groups.google.com/group/votca.
For more options, visit https://groups.google.com/d/optout.
