Hi!
I did some digging and think I can clarify at least the first question.
Sorry for the confusion with regard to the earlier post. What is specified in
the gbsa.itp file under the gbr column is indeed vdW-radii. These are used to
compute Born radii, as the manual says. The dielectric offset
Hi there,
in gnuplot you can do:
gnuplotset datafile commentschars #%
gnuplotfile(i) = sprintf(fio%d.xvg,i)
gnuplotplot for[i=1:6] file(i) u 1:2 w lp
in order to plot fio1.xvg fio2.xvg fio3.xvg fio4.xvg fio5.xvg fio6.xvg
hope it helps
and
On 06/22/2011 01:38 AM, Dallas Warren wrote:
Any
How large is the number? Does the large number converges? Lateral pressure is
usually large (positive or negative) at the water-hydrophobic interface. e.g.,
see figures in this paper: J. Am. Chem. Soc. 2011, 133, 3720–3723.
Cheers,
Jianguo
From: Amit
Hi everybody
I am starting to analyze the membrane system composed with DPPC lipids,
I saw both MD membrane paper and KALP-15 tutorial to setting a 323K.
My question is That
in this way we working around 50 C, which is not body temperature 37 C, this
is not realistic approach,
If my interest is
Shay Teaching wrote:
Hi everyone,
Does the appending option also work when doing PMF?
I have a simulation that crashed in the middle (not-gromacs-related),
and now I want to continue from where it stopped.
But using the -append option does not seem to continue writing to the
files specified
Hi,
We are preparing for a new maintenance release 4.5.5. It will fix
critical open issues with previous releases, so please file your reports
in redmine.gromacs.org by the end of June.
After the 4.5.5 release, the stable branch will be frozen for bugfixes
only, and new functionality will
Hi everyone,
I'm simulating a bead-spring polymer model (1600 chains and 10 beads per chain
in a 26.6^3 box with pbc) with LJ and FENE potentials.
I calculate the mean-square-displacement for different temperatures. For T=0.46
(in LJ units) I expected to get a plateau in the msd curve (glass
On Tue, Jun 21, 2011 at 4:12 PM, Chris Neale chris.ne...@utoronto.cawrote:
Try Loopy. You can get it to build termini in addition to loops.
http://wiki.c2b2.columbia.edu/**honiglab_public/index.php/**Software:Loopyhttp://wiki.c2b2.columbia.edu/honiglab_public/index.php/Software:Loopy
I've
sure, the ACF for a vector gives you the average cosine between that vector
at time t=0 and the same vector at a later time lag, thus negative values may
be seen as an inversion of the direction to which the vector points
out (-1 would
be the value for a vector lying 180 degrees away from the
Per Larsson wrote:
Hi!
I did some digging and think I can clarify at least the first question.
Sorry for the confusion with regard to the earlier post. What is specified in
the gbsa.itp file under the gbr column is indeed vdW-radii. These are used to
compute Born radii, as the manual says.
Hello,
I am trying to obtain the PMF from Umbrella Sampling of the process of
separating two monomers of a dimer, following Justin 's
tutorial
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/index.html
I have done the Umbrella Sampling simulations without
Rebeca García Fandiño wrote:
Hello,
I am trying to obtain the PMF from Umbrella Sampling of the process of
separating two monomers of a dimer, following Justin 's tutorial
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/index.html
I have done the Umbrella
Dear Mark Abraham,
Thank you for the reply. However, I am sorry to tell you that I could not
find a tutorial that really is explicit to explain the procedure. Could you
please suggest some tutorial covering the non-water solvent box generation
and optimization using all-atom charmm force-field
Thanks a lot for your quick answer!
I think they are separated enough, however my monomers are cyclic (like
discs); I start with a parallel conformation between then, but along the
Umbrella simulation, both of them rotate and approach.
If I do not use restraints, how could I avoid the
Rebeca García Fandiño wrote:
Thanks a lot for your quick answer!
I think they are separated enough, however my monomers are cyclic (like
discs); I start with a parallel conformation between then, but along the
Umbrella simulation, both of them rotate and approach.
If I do not use
udaya kiran marelli wrote:
Dear Mark Abraham,
Thank you for the reply. However, I am sorry to tell you that I could
not find a tutorial that really is explicit to explain the procedure.
Could you please suggest some tutorial covering the non-water solvent
box generation and optimization
OK,
I will try to increase the distances of the c.o.m of both molecules to
eliminate any contact between them, adding more windows.
Thanks a lot for your help!
Best wishes,
Rebeca.
Date: Wed, 22 Jun 2011 11:51:36 -0400
From: jalem...@vt.edu
To: gmx-users@gromacs.org
Subject: Re: [gmx-users]
Actually, this depends on what you are trying to achieve. If you
simply want to obtain the standard binding free energy, and somehow
you know that the bound state is represented by your umbrella at
dist=0 (via a crystal structure, for example), then using additional
restraints is common,
in master
The plan is to have 4.5.5 around end of July, and 4.6-gamma a month later.
Rossen
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marco miele wrote:
Please heed this:
When replying, please edit your Subject line so it is more specific
than Re: Contents of gmx-users digest...
...and don't reply to the entire digest. I just stated the reasons a few
minutes ago and won't bother to repeat myself again here.
Dear Users:
Has anybody else looked at simulation speed (ns/day) over the segments
of long runs? I always benchmark and optimize my systems carefully,
but it was only recently that I realized how much variability I am
obtaining over long runs. Perhaps this is specific to my cluster,
On 23/06/2011 2:32 AM, chris.ne...@utoronto.ca wrote:
Dear Users:
Has anybody else looked at simulation speed (ns/day) over the segments
of long runs? I always benchmark and optimize my systems carefully,
but it was only recently that I realized how much variability I am
obtaining over long
Dear users,
I did ED analysis for one of the trajectories,
when I visualised the trajectory along the first
five eigen vectors using g_nmtraj it does not
show much movements. It was a simulation of
100 ns.
My doubt is when I visualise the trajectory in
pymol calculated just after simulation I
Dear all:
I see from the user's manual that if our input is in reduced unit,
the output will also be in reduced unit(,
ftp://ftp.gromacs.org/pub/manual/3.1/manual-a4-3.1.1.pdf), P25. On the
contrary, if we use standard unit, the out put will be in standard unit.
This brings the
Hi all-
Is it possible to freeze a group of atoms only partially in a
direction? For instance, could I freeze a group inside a box of a
definite size?
Sincere thanks,
Zack
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the
Zack Scholl wrote:
Hi all-
Is it possible to freeze a group of atoms only partially in a
direction? For instance, could I freeze a group inside a box of a
definite size?
Not by defining a box, as such, but you can freeze any subset of atoms with a
suitable index file that defines the
Dear all:
I see from the user's manual that if our input is in reduced unit,
the output will also be in reduced unit(,
ftp://ftp.gromacs.org/pub/manual/3.1/manual-a4-3.1.1.pdf), P25. On the
contrary, if we use standard unit, the out put will be in standard unit.
This brings the
Thank you.
If I apply an electric field will I be able to get only positive values?
Regards,
Chathurika.
2011/6/22 André Farias de Moura mo...@ufscar.br
sure, the ACF for a vector gives you the average cosine between that vector
at time t=0 and the same vector at a later time lag, thus
Hi,
The unit in output is in assumed to be for the standard unit input while the
value is in reduced unit.
So you need to do your own calculation to figure out what's the reduced unit
is.
Regards,
Yang Ye
On Thu, Jun 23, 2011 at 5:48 AM, Ye Yang knightyang...@gmail.com wrote:
Dear all:
Hi,
Thanks for replying, Yang.
But I still did not get it fully:
1. So if we use reduced unit in input, the output and calculation is
still assumed to be in standard units? But the calculation itself is
different since the constants are different, so the result must differed a
lot.
Dear Lishan:
First, it would be great to see some evidence that you have tried to
do this yourself before posting. Your I think makes it a possible
waste of time for us to suggest a resolution to a problem that may or
may not exist.
Second, if indeed it is a problem, perhaps you could
On 23/06/2011 9:48 AM, yaoli...@msu.edu wrote:
Hi All,
I have a protein dimer and I want to calculate a T to A mutation free
energy change using TI method. Since it is a dimer, it is very
convenient (and advantageous) to mutate the T in both monomer
simultaneously. Gromacs will write out
On 23/06/2011 10:36 AM, Ye Yang wrote:
Hi,
Thanks for replying, Yang.
But I still did not get it fully:
1. So if we use reduced unit in input, the output and calculation
is still assumed to be in standard units?
The calculation uses the same algorithm and whatever values you
Dear Chris and Mark,
Thank you both for the response. I did the simulation already and Gromacs
only gives me the total dH/dl. The two mutated sites are more than 20A alway
from each other which makes it safe to assume that the interaction between the
two sites is small. If I can extract
Thank you very much, Mark.
Is there anyway I can know the unit of input from the top file? I am not
sure what I am getting from the webtool, although it shows kj/mol the
instruction on the web says the unit is reduced unit, which makes me
confused. In the former case I do not need to convert, but
Ye Yang wrote:
Thank you very much, Mark.
Is there anyway I can know the unit of input from the top file? I am not
sure what I am getting from the webtool, although it shows kj/mol the
instruction on the web says the unit is reduced unit, which makes me
confused. In the former case I do
Dear Justin and gmxers
Thank you so much for your helpful hints, but I am wondering how to check if
I have
obtained proper distributions for the desired ensemble, as suggested in
your email?
My thoughts are:
1. As for NVT ensemble, I need to check if the velocity (or speed) of
molecules in my
Could you clarify your question??
Do you want to change the default dihedrals of Gromacs to RB dihedral potential
and to Furiour function? If so check the Gromacs manual for 4.5, pages 72-74.
Cheers,
Emanuel
=
Emanuel Birru
PhD
On 23/06/2011 12:22 PM, Lishan Yao wrote:
Dear Chris and Mark,
Thank you both for the response. I did the simulation already and Gromacs
only gives me the total dH/dl.
So what's wrong with dividing by two, like I suggested last time? You've
got two events and you assert that they're
On 23/06/2011 12:38 PM, xiaodong huang wrote:
Dear Justin and gmxers
Thank you so much for your helpful hints, but I am wondering how to
check if I have
obtained proper distributions for the desired ensemble, as suggested
in your email?
My thoughts are:
1. As for NVT ensemble, I need to check
xiaodong huang wrote:
Dear Justin and gmxers
Thank you so much for your helpful hints, but I am wondering how to
check if I have
obtained proper distributions for the desired ensemble, as suggested
in your email?
My thoughts are:
1. As for NVT ensemble, I need to check if the velocity (or
Ye Yang wrote:
Just no reply from them for some time...
Well, that's unfortunate. I'd hazard a guess that all the units are reduced,
but that's just a hunch. Theoretically, all your input and output should be in
reduced units. My hunch is based on the fact that everything shown (in
Thank you very much!
I will check with them carefully.
Ye
2011/6/23 Justin A. Lemkul jalem...@vt.edu
Ye Yang wrote:
Just no reply from them for some time...
Well, that's unfortunate. I'd hazard a guess that all the units are
reduced, but that's just a hunch. Theoretically, all your
Dear users,
In one of the simulations while calculating box dimensions
using g_energy this output was obtained -
Statistics over 5001 steps [ 0. through 10. ps ], 3 data
sets
All statistics are over 1978700 points
Energy Average Err.Est. RMSD
as this.
Why is this?
Thank you
With Regards
M. Kavyashree
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Message: 5
Date: Wed
Hi,
I want to simulate a docked complex of my protein (GFP) with
phosphotyrosine. I have found this - ffG43a1p forcefield contains parameters
for pTYR, so I want to know how good is this FF for simulating my system...
As in the literature its mentioned that people have used CHARMM, AMBER, OPLS
ff
Hi Bharat,
I used Amber force field, but still i am not statisfied with the
parameters which i used because after some nanosecond simulation(1 -2 ns)
the planarity of the sturcture changes. I tired changing the force constant
but still not much successfull. If you got success please let me
Hi Sir,
Actually I am doing the simulation without the chromophore. So, planarity
does not matter to be ..
On Thu, Jun 23, 2011 at 2:23 PM, Ramachandran G gtr...@gmail.com wrote:
Hi Bharat,
I used Amber force field, but still i am not statisfied with the
parameters which i used because
Why you are doing simulation without chromophore? Chromophore is important
in GFP. If you want i can send you the forcefield which i am using for GFP.
Rama
On Wed, Jun 22, 2011 at 10:29 PM, bharat gupta bharat.85.m...@gmail.comwrote:
Hi Sir,
Actually I am doing the simulation without the
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