2013/7/23  <[email protected]>:
> Could you please also explain me why from attached potential Votca produce a
> table with negative (close to zero) values at low distances? It does not
> make sense and hence my protein remains globular... I have 4 potentials like
> this out of 15...
This is a known behavior in VOTCA 1.2!
Basically VOTCA won't trust any values marked with "o" (out-of-range)
in third column, but only values marked with "i" (in-range).
Hence the extrapolation is done from the last 5 valid point, which
happen to happen really small slope in our case.

Basically there are 2 solutions:
- change the "o" s to "i" in pot.cur manually and use this file as
pot.in (Search the mail list for details, too)
- update to VOTCA 1.3, where we have changed the default behavior. We
didn't change it in VOTCA 1.2 to not break compatibility with earlier
1.2 versions!

Also you potential has a minimum at -35 kJ/mol, which is -14 K_bT.
Statistically it is very unlikely that reach any value more 3 k_bT
away for the min.

Christoph
>
> Steven
>
> W dniu poniedziałek, 22 lipca 2013 23:40:50 UTC+1 użytkownik Christoph
> Junghans napisał:
>>
>> 2013/7/22  <[email protected]>:
>> >
>> >
>> > On Friday, July 19, 2013 8:02:01 PM UTC+1, Christoph Junghans wrote:
>> >>
>> >> 2013/7/19  <[email protected]>:
>> >> > Thank you for this.
>> >> > I recalculated my distributions and make them a value between 0 and 1
>> >> > at
>> >> > large distances. If I submit then my own potential pot.in which goes
>> >> > to
>> >> > a
>> >> > positive value in this case would votca not shift the potential after
>> >> > each
>> >> > iteration to zero? Please, let me know.
>> >> VOTCA always shifts the potential, to U(r_max)=0 for non-bonded
>> >> interaction and U_min=0 for bonded interactions.
>> >> This is why I said making VOTCA believe your interaction is bonded,
>> >> might
>> >> help.
>> >> The update rule is the same for bonded and non-bonded.
>> >>
>> >> Anyhow the shift doesn't change the physics, so why are you so bother
>> >> about it? You could just to do IBI and shift the finial outcome once
>> >> it is converged.
>> >>
>> >> Christoph
>> >
>> >
>> > Thank you. This what I will do - shift the final potential. what would
>> > be
>> > the best cut off for IBI - is that the place where distributions have
>> > maxima?
>> That is a tricky question, to be honest I don't know. You might have
>> to play with the cutoff a bit.
>>
>> >
>> >
>> > Steven
>> >
>> >
>> >>
>> >> >
>> >> > Steven
>> >> >
>> >> > W dniu środa, 17 lipca 2013 17:43:51 UTC+1 użytkownik Christoph
>> >> > Junghans
>> >> > napisał:
>> >> >>
>> >> >> 2013/7/17  <[email protected]>:
>> >> >> > Thank you for this.
>> >> >> >
>> >> >> > Another question - presumably I will specify my own distributions
>> >> >> > (not
>> >> >> > from
>> >> >> > VOTCA) with some simplifications. Then I will create intial
>> >> >> > potentials
>> >> >> > to
>> >> >> > IBI as name.pot.in. Votca will try to fit to my distributions to
>> >> >> > the
>> >> >> > one
>> >> >> > submitted in the main directory. However, by calculating
>> >> >> > distributions
>> >> >> > after
>> >> >> > each step these will not be distributions which could possibly
>> >> >> > match
>> >> >> > my
>> >> >> > initial with simpifications, am I right? Do I have to calculate
>> >> >> > RDFs
>> >> >> > at
>> >> >> > each
>> >> >> > step on my own then?
>> >> >> 1.) If you give VOTCA a pot.in, it will not do use the potential of
>> >> >> mean as initial guess in step_000, but just your potential.
>> >> >> 2.) Independently of pot.in, VOTCA will always compare dist.new
>> >> >> against dist.tgt every step
>> >> >> 3.) dist.new is calculated in every iteration using csg_stat, you
>> >> >> could make VOTCA fit only the part 0 to min.
>> >> >> 3b.) You could write a custom post-update script to do whatever rdf
>> >> >> calculation/ potential modification after you want. This can be used
>> >> >> to overwrite rdf calculated by csg_stat.
>> >> >> 3c.) All of this seems a bit hacky, why don't you just declare some
>> >> >> interaction of type bonded, so csg_stat will calculate
>> >> >> p(r)=H(r)/(4pi*r^2) instead of the rdf for those.
>> >> >>
>> >> >> > Another issue: How Votca normalize RDFs using csg_stat ? I wish to
>> >> >> > have
>> >> >> > volume and mass normalized distributions, is that possible?
>> >> >> No, we don't have an option to calculate the  volume and mass
>> >> >> normalized distributions instead. Though it is not hard to
>> >> >> implement!
>> >> >> For IBI that would also make no difference as all normalization
>> >> >> factors drop out in the ratio g(r)/g_target(r) used in the update.
>> >> >>
>> >> >> Christoph
>> >> >>
>> >> >>
>> >> >> >
>> >> >> > Steven
>> >> >> >
>> >> >> > W dniu wtorek, 16 lipca 2013 23:17:05 UTC+1 użytkownik Christoph
>> >> >> > Junghans
>> >> >> > napisał:
>> >> >> >>
>> >> >> >> 2013/7/16  <[email protected]>:
>> >> >> >> >
>> >> >> >> >
>> >> >> >> > W dniu wtorek, 16 lipca 2013 08:48:51 UTC+1 użytkownik Tristan
>> >> >> >> > Bereau
>> >> >> >> > napisał:
>> >> >> >> >>
>> >> >> >> >> That sounds like what I was hinting at: from what I
>> >> >> >> >> understand,
>> >> >> >> >> you're
>> >> >> >> >> simulating a single protein, not a pure liquid of stuff. So
>> >> >> >> >> your
>> >> >> >> >> RDF
>> >> >> >> >> will never go to 1 because there won't be anything at large
>> >> >> >> >> distances.
>> >> >> >> >> Is that the case? If so, more iterations and/or better initial
>> >> >> >> >> guesses
>> >> >> >> >> won't cut it.
>> >> >> >> >
>> >> >> >> >
>> >> >> >> > Yes, this is the case. I will aproximate the RDFs so that they
>> >> >> >> > go
>> >> >> >> > to
>> >> >> >> > sth
>> >> >> >> > which is non zero. Thank you.
>> >> >> >> non zero will not be enough, it has to be 1 otherwise your
>> >> >> >> potential
>> >> >> >> will still accumulated whatever the value, kT*log(P(r_cut), at
>> >> >> >> the
>> >> >> >> cutoff is.
>> >> >> >>
>> >> >> >> For me the distributions looks more like a something, which could
>> >> >> >> be
>> >> >> >> modeled with a non-linear spring type potential (r-> +/-inf
>> >> >> >> P->inf),
>> >> >> >> where the minimum is a zero.
>> >> >> >> VOTCA could do that for you if declare the interaction as bonded.
>> >> >> >> (VOTCA's definition of non-bonded and bonded might not be taken
>> >> >> >> too
>> >> >> >> strict.)
>> >> >> >> Also from the modeling point of view, it might make sense to have
>> >> >> >> a
>> >> >> >> spring between some beads, which cannot go infinitely apart due
>> >> >> >> to
>> >> >> >> geometry.
>> >> >> >>
>> >> >> >> Anyhow, these are scientific decisions you have to make yourself.
>> >> >> >>
>> >> >> >> Christoph
>> >> >> >>
>> >> >> >> >
>> >> >> >> > Steven
>> >> >> >> >>
>> >> >> >> >>
>> >> >> >> >> On Mon, Jul 15, 2013 at 10:09 PM,  <[email protected]> wrote:
>> >> >> >> >> > Thank you for this. For heterogenous system RDF does not go
>> >> >> >> >> > to
>> >> >> >> >> > 1
>> >> >> >> >> > but
>> >> >> >> >> > to
>> >> >> >> >> > 0.
>> >> >> >> >> > In this case I guess I need thousands of iterations... The
>> >> >> >> >> > system
>> >> >> >> >> > input
>> >> >> >> >> > are
>> >> >> >> >> > 15 potentials which makes it so complicated.
>> >> >> >> >> >
>> >> >> >> >> > Steven
>> >> >> >> >> >
>> >> >> >> >> > W dniu poniedziałek, 15 lipca 2013 17:44:46 UTC+1 użytkownik
>> >> >> >> >> > Christoph
>> >> >> >> >> > Junghans napisał:
>> >> >> >> >> >>
>> >> >> >> >> >> 2013/7/15  <[email protected]>:
>> >> >> >> >> >> > Votca is definitely wrong. If you take the example of
>> >> >> >> >> >> > maximum
>> >> >> >> >> >> > of
>> >> >> >> >> >> > my
>> >> >> >> >> >> > ACI-ACI.dist.tgt the maximum corresponds to 65.555. The
>> >> >> >> >> >> > potential
>> >> >> >> >> >> > at
>> >> >> >> >> >> > this
>> >> >> >> >> >> > point should be: W = -2.49435*ln(65.55) = -10.433 and in
>> >> >> >> >> >> > my
>> >> >> >> >> >> > ACI-ACI.dist.pot
>> >> >> >> >> >> > the value corresponds to -16.1 - it is a huge difference
>> >> >> >> >> >> > and
>> >> >> >> >> >> > that
>> >> >> >> >> >> > is
>> >> >> >> >> >> > why
>> >> >> >> >> >> > my
>> >> >> >> >> >> > further distributions are so huge....
>> >> >> >> >> >> No, Votca is 100% correct, and does what it is supposed to
>> >> >> >> >> >> do.
>> >> >> >> >> >>
>> >> >> >> >> >> First, have a look at your ACI-ACI.dist.tgt again, this
>> >> >> >> >> >> distribution
>> >> >> >> >> >> doesn't go to one hence the potential doesn't go to 0 for
>> >> >> >> >> >> large
>> >> >> >> >> >> r.
>> >> >> >> >> >> And that is mainly the reason why VOTCA cannot handle it,
>> >> >> >> >> >> ACI-ACI.dist.tgt is not a common rdf!
>> >> >> >> >> >> You will have to provide an initial guess (pot.in) to make
>> >> >> >> >> >> it
>> >> >> >> >> >> work.
>> >> >> >> >> >> (Please also read my email from July 10th again.)
>> >> >> >> >> >>
>> >> >> >> >> >> Second, VOTCA does exactly what it is supposed to do. Go
>> >> >> >> >> >> into
>> >> >> >> >> >> gnuplot
>> >> >> >> >> >> and
>> >> >> >> >> >> run:
>> >> >> >> >> >> p [0:3][-20:5] "ACI-ACI.dist.tgt" u
>> >> >> >> >> >> 1:(-2.49435*log($2)-5.7) w
>> >> >> >> >> >> l,
>> >> >> >> >> >> "ACI-ACI.pot.cur" w l
>> >> >> >> >> >> Except for some small deviations, which come from the cubic
>> >> >> >> >> >> spline
>> >> >> >> >> >> interpolation, there is no difference in the curves.
>> >> >> >> >> >> As Victor said before, VOTCA shifts the potential to be
>> >> >> >> >> >> zero
>> >> >> >> >> >> at
>> >> >> >> >> >> the
>> >> >> >> >> >> cutoff -> -10.433 - 5.7 = -16.1. This shift of 5.7 makes no
>> >> >> >> >> >> difference
>> >> >> >> >> >> for the thermodynamics however.
>> >> >> >> >> >>
>> >> >> >> >> >> Third, even pot.new is correct. Run
>> >> >> >> >> >> $ paste ACI-ACI.dist.new <(sed '/^#/d' ACI-ACI.dist.tgt)
>> >> >> >> >> >> <(sed
>> >> >> >> >> >> '/^#/d'
>> >> >> >> >> >> ACI-ACI.pot.cur) > ACI-ACI.temp
>> >> >> >> >> >> to generate a temp file.
>> >> >> >> >> >> And go into gnuplot and plot:
>> >> >> >> >> >> p [0:3][-20:5] "ACI-ACI.temp" u
>> >> >> >> >> >> 1:(2.49435*log($2/$5)+$8-16.1)
>> >> >> >> >> >> w
>> >> >> >> >> >> l,
>> >> >> >> >> >> "ACI-ACI.pot.new" w l
>> >> >> >> >> >> There is basically no difference in the curves.
>> >> >> >> >> >>
>> >> >> >> >> >> Conclusion:
>> >> >> >> >> >> - check your distributions again
>> >> >> >> >> >> - provide pot.in for the interaction, which don't have a
>> >> >> >> >> >> "common"
>> >> >> >> >> >> rdf
>> >> >> >> >> >> (meaning which doesn't go to 1)
>> >> >> >> >> >>
>> >> >> >> >> >> Christoph
>> >> >> >> >> >>
>> >> >> >> >> >>
>> >> >> >> >> >> >
>> >> >> >> >> >> >
>> >> >> >> >> >> >
>> >> >> >> >> >> >
>> >> >> >> >> >> > W dniu poniedziałek, 15 lipca 2013 12:59:40 UTC+1
>> >> >> >> >> >> > użytkownik
>> >> >> >> >> >> > [email protected] napisał:
>> >> >> >> >> >> >>
>> >> >> >> >> >> >>
>> >> >> >> >> >> >>
>> >> >> >> >> >> >> W dniu poniedziałek, 15 lipca 2013 12:42:37 UTC+1
>> >> >> >> >> >> >> użytkownik
>> >> >> >> >> >> >> Victor
>> >> >> >> >> >> >> Rühle
>> >> >> >> >> >> >> napisał:
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>> Dear Steven,
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>> provided the same kBT was used, I can think of two
>> >> >> >> >> >> >>> issues
>> >> >> >> >> >> >>> which
>> >> >> >> >> >> >>> might
>> >> >> >> >> >> >>> lead to these differences
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>> 1) votca can shift the potential, but the shape should
>> >> >> >> >> >> >>> match.
>> >> >> >> >> >> >>> That
>> >> >> >> >> >> >>> can
>> >> >> >> >> >> >>> in
>> >> >> >> >> >> >>> particular happen if you cut the rdf in a region where
>> >> >> >> >> >> >>> there
>> >> >> >> >> >> >>> are
>> >> >> >> >> >> >>> still
>> >> >> >> >> >> >>> modulations.
>> >> >> >> >> >> >>> 2) What type of potential are you lookin at? For bonds
>> >> >> >> >> >> >>> and
>> >> >> >> >> >> >>> angles,
>> >> >> >> >> >> >>> there
>> >> >> >> >> >> >>> is indeed a normalization necessary, see
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>> http://dx.doi.org/10.1002/(SICI)1521-4044(199802)49:2/3<61::AID-APOL61>3.0.CO;2-V
>> >> >> >> >> >> >>
>> >> >> >> >> >> >>
>> >> >> >> >> >> >> Thank you. I am looking at the nonbonded interactions
>> >> >> >> >> >> >> only.
>> >> >> >> >> >> >> The
>> >> >> >> >> >> >> shape
>> >> >> >> >> >> >> of
>> >> >> >> >> >> >> the potential matches but the minima is lower than from
>> >> >> >> >> >> >> my
>> >> >> >> >> >> >> calulation.
>> >> >> >> >> >> >> There
>> >> >> >> >> >> >> is no normalization for non bonded so this is weird. I
>> >> >> >> >> >> >> cut
>> >> >> >> >> >> >> it
>> >> >> >> >> >> >> at
>> >> >> >> >> >> >> the
>> >> >> >> >> >> >> begining as there were very small values and Votca was
>> >> >> >> >> >> >> not
>> >> >> >> >> >> >> able
>> >> >> >> >> >> >> to
>> >> >> >> >> >> >> extrapolate it properly.
>> >> >> >> >> >> >>
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>> Your second point indeed sounds a bit weired. Could you
>> >> >> >> >> >> >>> please
>> >> >> >> >> >> >>> post
>> >> >> >> >> >> >>> these
>> >> >> >> >> >> >>> few curves to help debugging (i.e. the <name>.pot.cur,
>> >> >> >> >> >> >>> <name>.pot.new
>> >> >> >> >> >> >>> <name>.dist.tgt <name>.dist.new of the iteration 1
>> >> >> >> >> >> >>> folder)?
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>> Victor
>> >> >> >> >> >> >>
>> >> >> >> >> >> >>
>> >> >> >> >> >> >> Please, see attached.
>> >> >> >> >> >> >>
>> >> >> >> >> >> >>
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>> 2013/7/15 <[email protected]>
>> >> >> >> >> >> >>>>
>> >> >> >> >> >> >>>> Dear Votca Users,
>> >> >> >> >> >> >>>>
>> >> >> >> >> >> >>>> I have to issues with IBI:
>> >> >> >> >> >> >>>>
>> >> >> >> >> >> >>>> 1) I took one my ditributions and calculated on my own
>> >> >> >> >> >> >>>> potential
>> >> >> >> >> >> >>>> W=
>> >> >> >> >> >> >>>> -kBT
>> >> >> >> >> >> >>>> ln(RDF) and I got different potential than Votca
>> >> >> >> >> >> >>>> provide
>> >> >> >> >> >> >>>> me.
>> >> >> >> >> >> >>>> For
>> >> >> >> >> >> >>>> instance
>> >> >> >> >> >> >>>> lets calculate the potential minimum for the
>> >> >> >> >> >> >>>> distribution
>> >> >> >> >> >> >>>> maximum
>> >> >> >> >> >> >>>> of
>> >> >> >> >> >> >>>> 162.
>> >> >> >> >> >> >>>> Pot = -.249435*ln(164) = -12.69. The minimum of Votca
>> >> >> >> >> >> >>>> potential
>> >> >> >> >> >> >>>> corresponds
>> >> >> >> >> >> >>>> to approximately -16 kJ/mol. Where I missed something?
>> >> >> >> >> >> >>>> is
>> >> >> >> >> >> >>>> it
>> >> >> >> >> >> >>>> somehow
>> >> >> >> >> >> >>>> normalized?
>> >> >> >> >> >> >>>>
>> >> >> >> >> >> >>>> 2) After 1st iteration my distribution was much higher
>> >> >> >> >> >> >>>> than
>> >> >> >> >> >> >>>> the
>> >> >> >> >> >> >>>> target
>> >> >> >> >> >> >>>> one so I guess the potential should decrease but
>> >> >> >> >> >> >>>> apparently
>> >> >> >> >> >> >>>> the
>> >> >> >> >> >> >>>> new
>> >> >> >> >> >> >>>> potential has deeper minima so the next distribution
>> >> >> >> >> >> >>>> has
>> >> >> >> >> >> >>>> a
>> >> >> >> >> >> >>>> even
>> >> >> >> >> >> >>>> higer
>> >> >> >> >> >> >>>> distribution. Could anyone please explain me this?
>> >> >> >> >> >> >>>>
>> >> >> >> >> >> >>>> Steven
>> >> >> >> >> >> >>>>
>> >> >> >> >> >> >>>>
>> >> >> >> >> >> >>>> --
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>> >> >> >> >> >> >>>> Groups "votca" group.
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>> >> >> >> >> >> >>>> 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.
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>> >> >> >> >> >> >>>> https://groups.google.com/groups/opt_out.
>> >> >> >> >> >> >>>>
>> >> >> >> >> >> >>>>
>> >> >> >> >> >> >>>
>> >> >> >> >> >> >>>
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>> >> >> >> >> >>
>> >> >> >> >> >>
>> >> >> >> >> >>
>> >> >> >> >> >> --
>> >> >> >> >> >> Christoph Junghans
>> >> >> >> >> >> Web: http://www.compphys.de
>> >> >> >> >> >
>> >> >> >> >> > --
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>> >> >> >> >> >
>> >> >> >> >
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>> >> >> >> >
>> >> >> >>
>> >> >> >>
>> >> >> >>
>> >> >> >> --
>> >> >> >> Christoph Junghans
>> >> >> >> Web: http://www.compphys.de
>> >> >> >
>> >> >> > --
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>> >> >> >
>> >> >>
>> >> >>
>> >> >>
>> >> >> --
>> >> >> Christoph Junghans
>> >> >> Web: http://www.compphys.de
>> >> >
>> >> > --
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>> >> >
>> >>
>> >>
>> >>
>> >> --
>> >> Christoph Junghans
>> >> Web: http://www.compphys.de
>> >
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>>
>>
>>
>> --
>> Christoph Junghans
>> Web: http://www.compphys.de
>
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