Hi,
Actually, Justin is completely right (and I should've checked g_rmsf
-h). -od calculates the RMSD from the structure in the frame against
the structure in the topology file. This does not nullify the
statements regarding references for fitting and references for
deviations though :p
Cheers,
Hi Pan Wu,
There are two things to distinguish:
1. The reference structure used to remove translational and rotational
degrees of freedom
2. The reference against which the deviations (on a per atom base) are
calculated that are then squared, averaged and taken the root of (root
mean square fluct
Hi,
>> I wonder if there a way to run g_cover in paralel in order to make
>> things run faster?
>
> No. Obviously you can use -dt to reduce the number of frames you analyze.
In most cases it's not the reading of frames, but the diagonalization
of the covariance matrix that consumes most of the ti
Hi Lalitha,
Zebularine is beyond the trivial. You may be able to derive something
reasonable from the other bases using 'chemical intuition' (cytidine,
thymidine, uracil), but it's likely that the electronic structure of
the ring is too different to justify an approach like that. Likely you
should
Hi,
In addition to the remarks of Ran and Mark, also note that with NVT
the density of your system may change significantly and artificially,
relating to changes in your protein. This in turn affects the dynamics
of your protein, which should be considered an artefact of NVT
simulations.
Cheers,
Hi Pan Wu,
You use -pname to specify that the added sodium ions should have the
name 'Na'. Accordingly, at the end of your .top file genion writes a
line under [ System ] specifying the number of 'Na' molecules. But
that requires that 'Na' is defined, which is not the case, given the
error. The co
Hi Abhijit,
I think the Zinc ion goes with chain B and uses the same identifier.
Given the fact that you didn't quite understand the error, and found
it necessary to post a question, this raises another question: should
you be wanting to simulate a protein with a zinc ion?
(http://www.gromacs.org/
Cool. You can also write a python script to generate and execute your
C-code, which you then wrap with Java to be executed through Ruby...
etc. Erik, can you maybe give the assembly solution?
:p
Tsjerk
On Mon, Oct 5, 2009 at 10:15 AM, Alexander Bujotzek wrote:
> I once wrote some lines of adven
Hi,
> Is trjconv parallelizable? This is nowhere in the documentation, but if it
> is, that would be very interesting...
Well, the most interesting part in that regard is probably the I/O.
But that's the hardest bit to parallelize.
>> How to pass the choice 0 in the script
Just as you would on
Hi,
It's actually a bit more nuanced and the use of these idioms is not
really backed by a semantic distinction: In Gromacs, a constraint
fixes some property to a value, whereas a restraint penalizes
deviation of a property from a certain value.
Cheers,
Tsjerk
On Wed, Sep 30, 2009 at 2:03 AM, J
Hi Carla,
You may have a water molecule trapped inside your protein. Check the
water molecule with the given atom number in a viewer, together with
your structure. If it is inside, you can try to remove it manually
from the system, editing the structure file and decreasing the amount
of solvent li
Hi Guy,
Which version are you using? It may be there's a flaw in the code. If
you want the forces in human readable format, you can also try
converting the .trr to .g96
Hope it helps,
Tsjerk
On Mon, Sep 28, 2009 at 9:59 PM, Vigers, Guy
wrote:
> Dear Gromacs users,
>
>
>
> I seem to be havi
Hi,
> No, that procedure generates a topology file, it is not the correct tool for
> a change of coordinate format (which is almost never needed anyway). As a
> side effect, it regularizes an input coordinate file which might have been
> in one of various formats, and outputs a coordinate file who
Hi Nikhil,
Try extracting the frame just before and just after the jump and view
them in pymol/vmd/rasmol/... to check for a possible cause.
Cheers,
Tsjerk
On Fri, Sep 25, 2009 at 5:50 AM, nikhil damle wrote:
> Yes. I am correcting the trajectory for periodicity
>
> Regards,
> Nikhil
>
> _
Hi Soren,
> Why I am seeing this difference? Is it due to round-off’s after the
> transformation to center the molecule in the box? Or am I using g_rmsdist
> wrongly?
It's a bit weird indeed. You might be right that it's due to round-off
errors. You can try to copy the original gro file and repl
Hi Lin,
You should check the manual, check the literature on cross validation
of MD/NMR, and note that the tutorial you've been following has two
items related to it, namely distance analysis, including NOE back
calculation, and calculation of order parameters.
Hope it helps,
Tsjerk
On Fri, S
Hi Darrell,
No, you just have to make sure that the bond lengths are correct in
the periodic system. The PBC are invariant under translation.
Cheers,
Tsjerk
On 9/17/09, Darrell Koskinen wrote:
> Dear GROMACS Gurus,
> In order to correctly model an infinite graphene sheet using periodic
> boun
Hi,
On Sun, Sep 13, 2009 at 8:55 AM, Vitaly V. Chaban wrote:
>> before energy minimization step , I performed the preprosessing step using
>> grompp . However, there’s a note that : System has non-zero total charge:
>> 2.57e+00 “.
>> why the total charge of system is not an integer?
>
> Th
Hi Amit,
You don't need to convert the .pdb file. Gromacs can handle several
file formats, including .pdb. If you have a topology that matches the
.pdb in terms of atoms, then you can simply proceed with the
subsequent steps.
pdb2gmx is not exactly meant to convert the structure file to another
fi
Hi,
Well, to *add* a new force field, summerizing and extending the
replies given earlier, you edit the file FF.dat in the directory
$GMXPATH/share/gromacs/top.This file looks like
11
ffG43a1 GROMOS96 43a1 force field
ffG43b1 GROMOS96 43b1 vacuum force field
ffG43a2 GROMOS96 43a2 force field (
Hey :)
What did grompp say (and why -maxwarn 3)? And what did the previous
steps give? Did you check the convergence of the potential energy
during energy minimization? Was there anything odd running pdb2gmx?
Oh, and why would you waste resources using a cubic box?
Tsjerk
On Sun, Aug 30, 2009 at
Hi,
.snip...
> No, because that's not a well-defined proposition. You could generate a
> small box with one solute +solvent, and then use *genbox* to replicate it.
genconf, rather than genbox:
genconf -f in.gro -o out.gro -nbox nx ny nz
with suitable nx, ny and nz for nx*ny*nz copies. Unfortun
Hi kayal,
Well, given that it reads "Fatal error" your final question seems a
bit odd, doesn't it? How did you obtain the topology? Apparently,
there's a bit more specified in it than a single butane! Besides, I
notice that you use the GROMOS force field, which is a united atom
force field. That m
Hey,
According to the urban dictionary:
II. Defining 'Noob'
Contrary to the belief of many, a noob/n00b and a newbie/newb are not
the same thing. Newbs are those who are new to some task* and are very
beginner at it, possibly a little overconfident about it, but they are
willing to learn and fix
Hi,
Well, who'd need control atoms? You'd just need to position it at a
certain distance along a random vector. If you're talking about it as
part of a water cluster or something, technically speaking it's not a
hydroxide anymore :) On another note, as I mentioned before, the
proton has an intrins
Hi,
Start out with reading and only stop reading when you grasp what it
is, what it does, what it can do and what it can't do.
Tsjerk
On Thu, Aug 13, 2009 at 10:37 PM, Justin A. Lemkul wrote:
>
>
> Chih-Ying Lin wrote:
>>
>>
>> Hi
>> I read the Manual and still have no idea about the Normal Mode
Hi,
Right, but genbox puts things inside the rectangular brick
corresponding to the unit cell, starting at the origin. That means
that if the solute is on one end, then placing something close to the
part that sticks out will actually be put on the other side of the
box. But maybe I just want to m
Hi,
> Thanks for the answer. When I said far away means my pore was in one corner
> of vmd window and the water molecules in opposite corner (almost).
Did I miss something or did neither Vitaly nor Justin reply "Are you
perhaps seeing the effect of periodic boundary conditions?".
Tsjerk
--
Tsj
Hi Morteza,
I think it will be best for all of us if you can provide the exact
command lines you are using, and the output of pdb2gmx for the
well-performing and an ill-performing force field. Otherwise I'm
afraid that we will not be able to get any further than making
guesses.
Cheers,
Tsjerk
2
Hmm, was the OPLSAA run following the GMX one on the dimer or also
performed on the monomers? If you feed a multimeric protein without
chain identifiers (like in a .gro file) to pdb2gmx, it will bind the
different chains together. That would be a good cause for a crash. So
I'd say check that first,
Hi Morteza,
How did you obtain these structures? If they were modeled, maybe in
part, check for knots and chain overlaps. Also check whether you're
using PBC and if so, whether the box is large enough or you may have
overlapping periodic images.
Cheers,
Tsjerk
2009/8/13 Mark Abraham :
> Morteza
Hi Lanyuan Lu,
It's described in detail in Chapter 2 of Henk Bekkers PhD thesis, available at:
http://dissertations.ub.rug.nl/faculties/science/1996/h.bekker/
Cheers,
Tsjerk
2009/8/12 LuLanyuan :
> Hello all,
> I got a question when I read the the manual chapter for the single sum
> virial (p19
Hi Andrea,
You're probably best off 'fixing' the copper to the protein, meaning
introducing bonds at least (harmonic, type 6?). With these bonds you
can to some degree account for the effects of polarization and such on
the interatomic distances, which are likely more difficult to model
reparamete
Hi,
If you turn all bonds to constraints, and your system is infinitely
periodic, you probably don't even need impropers. The bond lengths can
only be satisfied in the plane. Adding impropers, straining your
molecule further into the configuration you think is proper, adds
forces that inevitable c
Hi,
On Wed, Aug 12, 2009 at 3:06 AM, Mark Abraham wrote:
> Jamie Seyed wrote:
>>
>> Dear all,
>> I performed an md simulation but it crashed at the beginning because
>> according to it "system was exploding". Also when I tried to see the
>> system
>> by ngmx, there was no water anymore and it was
Hi Negar Ashari Astani,
There are plenty supercomputing facilities, probably even in your
country, but they're not 'free'. You'll have to request time, most
likely through writing an application. Your institute should have some
information about contacts with (inter)national supercomputing
facilit
Sunny,
It is improper to send (un)personal mails like this, targeted to
several people, just changing the addressing. Basically you qualify
for straightforward neglect. Do you really think the user list is only
kept for fun? And I'm not even sure I ever answered one mail related
to CG simulations!
Hi Lin,
Start with defining "Protein activity".
Tsjerk
On Tue, Aug 4, 2009 at 8:11 PM, Chih-Ying Lin wrote:
>
>
>
> Hi
> How can I analyze / describe Protein Activity after MD simulation?
>
>
> Thank you
> Lin
>
>
>
>
>
>
> ___
> gmx-users mailing list
This is what the GMX user list is for. Please post such requests there.
Tsjerk
-- Forwarded message --
From: 郭建路
Date: 2009/8/4
Subject: help-how to define a new residue in gromacs ?
To: tsjerkw
HI Tsjerk:
can you help me ?
My problem is How to define new residue in GROMACS?
Hi Anirban,
I wouldn't try it if I were you. Hg is a classical example of an
exotic species: http://oldwiki.gromacs.org/index.php/Exotic_Species.
It has everything: non-standard (linear) coordination, charge
transfer, etc. But, it may well be that the ions were only used for
phasing the crystals.
Hi,
Well, it's not just a matter of topology. This is only true if the
basic assumption holds, that the particles behave approximately
classical. This is definitely not the case for species such as
hydroxide and hydronium.
Cheers,
Tsjerk
On Thu, Jul 16, 2009 at 4:13 AM, Justin A. Lemkul wrote:
Think outside of the box when using Periodic Boundary Conditions. :p
Tsjerk
On Wed, Jul 15, 2009 at 9:14 AM, Mark Abraham wrote:
> nikhil damle wrote:
>>
>> Hello,
>>
>> When I am running energy minimisation of protein-peptide complex,
>> minimised structure shows a space for the protein in wate
Hi hazizian,
That information is stored in the file you get with the option -sc. To
get percentages you have to use awk or something along thos lines.
Cheers,
Tsjerk
On Tue, Jul 14, 2009 at 5:47 AM, hazizian wrote:
>
> Hi
> I have a question about do_dssp program.is it posible to define the amo
Hi Dechang Li,
If your simulations are different, the results will be different. It's chaos!
Cheers,
Tsjerk
2009/7/13 Dechang Li :
> Dear all,
>
> I have did a simulation with explict water model using Gromacs-3.3.3.
> To save the hard disk space, I didn't collect the coordinates of wate
Hi Taka,
I'd say you need to add some more water :) But in addition to that,
you definitely should run with pressure coupling in stead of at
constant volume.
Cheers,
Tsjerk
2009/7/10 H T :
> Hi, I am trying to calculate micelle formation with SDS molecules for
> all-atom simulation.
> 49 SDS mo
Hi Fabricio,
With total RMSF, do you mean over all atoms or total per atom? The
former is simply the eigenvalue divided by the sum of all eigenvalues.
For the latter, check g_anaeig.
Cheers,
Tsjerk
On Fri, Jul 10, 2009 at 7:01 PM, Ragnarok sdf wrote:
> Once I have the eigenvalue.xvg, how do I c
Hi Michael,
> My only idea so far sounds pretty hacky: use the original coordinates and
> mdp file to make a phony "initial.tpr" with the new xtc-groups and pass this
> phony file on to tpbconv. I'm hesitant to do this because I don't actually
> know what all is in a .tpr file and whether this wou
Dear P.R.Anand Narayanan,
> 1. how did the number of atoms and residues change.
Hydrogen atoms were added to your structure, which accounts for the
increase in number of atoms. The number of residues should not have
changed. Probably there is a discrepancy between the number of
residues you have
Hi,
Probably you don't have write permissions in that folder.
Cheers,
Tsjerk
On Wed, Jul 8, 2009 at 1:07 AM, s lal badshah wrote:
> Hi Gromacs user,
>
> I changed the version and this time it gave the following error
> s...@linux-g1cj:~/Desktop/283> g_energy -f md283.edr -o md283-TE.xvg
>
Hi Jenny,
Check chapter 3 of the manual regarding PBC. There is no box in PBC (a
box defines PBC, but PBC does not define a box). The rectangular brick
is just one of the ways to represent the unit cell. If you insist in
seeing a triclinic unit cell, use trjconv -ur triclinic -pbc inbox.
Cheers,
Hi Bing,
You do want to use genconf for that (the way you use it, editconf
scales the coordinates).
genconf -f xxx.pdb -nbox 2 2 1 -o zzz.pdb
The thing to make sure is that all molecules are whole before
processing them with genconf. The other possibility is to use editconf
to translate a few co
Hi Lin,
> lincs-warnangle = 30
> this allows each covalent bond to rotate at most 30 degrees
This line says to issue a warning when a bond rotates more than 30
degrees. It doesn't say lincs-maxangle or something along those lines,
indicating prohibiting such rotations.
Tsjerk
--
Hi Rukmani Sridharan,
It's not a matter of name. Gromacs is unlikely to have a topological
description of the molecule and you have to provide that. See
http://oldwiki.gromacs.org/index.php/Parameterization
Cheers,
Tsjerk
On Mon, Jul 6, 2009 at 6:06 AM, Rukmani
Sridharan wrote:
> Hi,
> I am a
Hi haziz...@razi.tums.ac.ir,
I think it's better to only use PRODRG for the pyridoxal phosphate
part. Then you can process the rest of the protein as usual,
preserving the parameters for lysine backbone and side chain. The PLP
part you can renumber and merge with the protein topology, adding
bond,
Hi Nitu,
Energy minimization is only to remove some strain from your system.
You probably don't want to include position restraints there. After
energy minimization you typically run a short MD run in which you use
position restraints such that the protein/DNA doesn't move to much,
but the water c
Hi Nitu,
Check the atoms and their order in the pdb and the rtp file and try to
find out which match and which miss.
> C2 amber99_2 0.56770 25
> O amber99_41 -0.58810 26
I place my bet on this one.
Cheers,
Tsjerk
--
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
B
Hi Chaofu Wu,
Indeed it seems improper to have a dihedral with C-N-H-H. So it's an
improper dihedral! :p
The problem might arise from the addition of hydrogens. Could you give
more information? Which force field did you use? what residue was
causing the problem? Can you reproduce the problem start
Hi Matthew,
On top of the advice of Mark, consider that Copper has a rather
peculiar electronic structure, which may make it difficult to model
using only a Lennard-Jones potential for the non-bonded interactions.
And then it will also matter whether it's Cu(I) or Cu(II). Are you
sure that the sim
Hi Jayant,
On Sun, Jun 28, 2009 at 8:23 PM, jayant james wrote:
> Hi!
> I have been performing a distance restrained simulation for 7ns and now I
> feel that its time to throw in a few more distance restraints. So this is
> what I am planning to to
>
> 1. Stop the simulation .The command would be,
Hi Guilherme,
These parameters are kept in the later series 53a5 and 53a6.
Cheers,
Tsjerk
On Fri, Jun 26, 2009 at 7:19 PM, Guilherme Menegon
Giesel wrote:
> Hello folks!!!
>
> I'm trying make simulations with nucleic acids with GROMOS. I know that was
> published the article " An improved nucle
Hi Bernhard,
The images, are they taken from exactly the same angle? If so, there's
some change in orientation that is just impossible in such a short
time. You didn't happen to fit your structure to a reference prior to
removal of jumps, did you? Fitting messes up PBC and garbles results
from -pb
Hi Subarna,
If you just want to retain the structure of the cluster it doesn't
matter too much. It may be good to average values from different
structures, though. HOWEVER, an FeS cluster is a catalytic site, which
probably has fancy electronic properties, which may well affect the
behaviour of th
Hi Semen,
When confronted with Si-Si-Si and radicals in the same sentence, I
don't get comforted and definitely wouldn't characterize it as 'rather
simmple' ;)
There seem to be quite a number of publications referring to MD of
Si-Si systems though. Try googling a bit, or try Web of Science; gives
Right, there was no reference whatsoever to MD. The first sentence,
preluding the problem, mentioned editconf. The second, mentioned
trjconv. No grompp/mdrun etc in between. Anyway, also to check the
periodicity in your output (note how flexibly I adapt it to the
current situation):
genconf -f con
Hi Omer,
To check your periodicity use genconf:
genconf -f in.pdb -o out.pdb -nbox 2 2 2
Cheers,
Tsjerk
On Sun, Jun 21, 2009 at 11:23 AM, Omer Markovitch wrote:
> Dear All,
> I would like to ask your help on the following - I want my simulation to
> include a surface, and have PBC.
> The surfa
Hi Lin,
That depends on the size of your system. Maybe add a book about
statistical mechanics and thermodynamics to your reading list...
Cheers,
Tsjerk
On Fri, Jun 19, 2009 at 8:00 PM, Chih-Ying Lin wrote:
> HI
> Once the system reaches the equilibrium, the thermal properties still
> fluctuate
Hi,
It also doesn't hurt to read up more about statistics. The standard
deviation is the square root of the second central moment of a
distribution, so it's the expectation value for the average deviation
found in a set of mutually indepent data points. Root mean square
deviation does not imply mu
Hi,
It is better to do PBC options first and fitting options after, with
separate calls to trjconv. Fitting and PBC don't go well together,
This has been elaborately discussed on the mailing list before.
Cheers,
Tsjerk
On Wed, Jun 10, 2009 at 8:59 PM, Justin A. Lemkul wrote:
>
> I have found th
Hi,
Well, as has been pointed out before nm\S2\N stands for nm superscript
2 normal. That is correct for non mass-weigthed covariance analysis.
It's just fluctuation. Why would it be kg/m2 (kg/nm2) for mass
weighted? Look at the equations in the manual. It's
sqrt(mass)*sqrt(mass)*nm*nm, which make
Hi,
> What might be even easier is to create an .itp file for myristic acid, so
> you can #include "myristic.itp" in any topology that needs it. That way you
> don't have to mess with .rtp files, or run pdb2gmx for every system that
> contains myristic acid.
But this doesn't help when it has to
ide a tpr file right... is there a way of doing it without the tpr...
> and also from where are the radii of the atoms read for calculation of the
> volume... or is the volume calculated differently...
> thanks in advance
>
> Regards,
> Jagan
>
> On Sat, Jun 6, 2009 at 3:10
Hi Jagan,
If you provide a .tpr file, the masses will be read from there.
Otherwise, when providing a .gro/.pdb file or so, masses will be read
from the file atommass.dat in the GMX library directory.
Cheers,
Tsjerk
On Sat, Jun 6, 2009 at 11:25 AM, Jagan Mohan wrote:
> Hey everyone,
> I would l
Anirban,
Please, many of us have years of experience with MD and this type of
systems. If you had considered that, rather than assuming that we
still don't understand what you mean, you would have been on the right
track to fix an apparent caveat in your knowledge regarding MD
simulations, and not
Hi,
What is the difference between increasing in the positive z direction
and the negative z direction?
Tsjerk
On Thu, Jun 4, 2009 at 4:31 PM, Anirban Ghosh wrote:
> Hi ALL,
>
> In previous posts I mentioned the problem I am facing: a portion of my
> protein (GPCR in a POPC bilayer) in extendin
Subarna,
I am not a helpdesk or mailing list, if I had had the answer, I would
have replied on the mailing list already. Then, if you feel it is
appropriate to send a mail to someone you don't know, at least take
the effort to write a complete message.
Tsjerk
-- Forwarded message --
wing procedure:
>>
>> #
>> #!/bin/bash
>> for i in `find ./gromacs-4.0.4`; do
>> sed 's/invsqrt/invSAFEsqrt/g' "$i" > tmp;
>> mv tmp "$i";
>> done
>> chmod +x ./gromacs-4.0.4/configure
>
> Using sed -i is a bit more elegant and keeps the permissions, IIRC.
>
Correct. You
Hi Anirban,
You have to get a grip on PBC. What you're suggesting is like
extending the earth only westward, but not eastward as something is
sticking out in only one direction. It's impossible! The system is
periodic.The box vectors are direction vectors, indicating the
periodicity. Moreover, you
Hi JJ,
> 1) Should ED analysis be performed only on the segment of trajectory wherein
> the protein's RMSD has equilibrated, am I right? Because I have the notion
> that harmonic analysis of a trajectory can only be performed when the
> protein is undergoing fluctuations about a minimum. In other
Hi,
> The first thing that you need to do is to use editconf to increase your box
> z and then genbox to add more solvent. My script (and C-program) do not do
> this, they focus only on removing waters that are placed within your
> bilayer.
Of course it is also trivial to edit the .gro file and c
Hi Nehme,
> Also, in our zinc finger models, the zinc plays a structural role and it is
> not implicated in DNA recognition. Furthermore, I will read your paper and
> the references. I looked in the Literature and from NMR studies/X-ray and MD
> done on zinc fingers containing a zinc ion coordinat
> Nearly all the force fields that can be used with Gromacs have
> nucleic acids represented as fundamental building blocks.
That may be true, but does not mean that in all these force fields the
parameters are good enough to assess 'real' behaviour of nucleic
acids. E.g. the older GROMOS force fi
Hi Lin,
Please follow the advice to do more background reading on both
biochemistry and molecular dynamics if you aren't doing so already.
The charge is not related to the pH. pH is related to the
concentration of H+ in the solution, but you don't have H+ (H3O+/OH-)
in your solution. The charge i
Hi Johnny,
If for a dihedral the definition only lists two atoms, these signify
the central atoms with any possible substituents. I think this is
explained in Chapter 5 of the manual.
Cheers,
Tsjerk
On Sun, May 24, 2009 at 5:58 PM, Zhanglin Ni wrote:
> The reason I asked the question was becua
Hi Nehme,
I've did simulations on TRAIL, which also contains a zinc-finger
domain, involving three cysteines and a chloride ion. But it's not so
simple. Luckily the exact parameters seemed not that vital, as the
zinc apparently functions to keep the three subunits together and was
in any case not
Hi Anindita,
I was sort of afraid you might be dealing with glycosphingolipids. The
Gromos force fields do not have properly behaving models for
sphingolipids yet. I'm not sure whether other force fields do much
better. There's some serious parameterization to do here. If you have
experimenal data
Hi Payman,
That is probably not the only grid facility on which Gromacs may be
run and it would be helpful if you could give specifications of it
(WMS software e.g.), which could give you more response. Also, it
would be helpful if you'd be able to give more information regarding
the output. Then
Hi Anindita,
Proper carbohydrate parameters were introduced in G45a3. But you're
not easily satisfied, wanting proteins carbohydrates and lipids to
work together! You're short of wanting to include nucleic acids :)
Anyway, the lipids are a bit problematic. There are parameters for
some lipids for
Well, why didn't I think of that? Maybe because flattening will also
increase the SAS, or (partial) unfolding, or opening of two domains...
:)
Tsjerk
On Tue, May 19, 2009 at 6:10 PM, Marius Retegan
wrote:
> sovent accesible surface area?
>
> On Mon, May 18, 2009 at 11:09 AM, Ts
Hi,
Have a look at
http://wiki.gromacs.org/index.php/Parameterization
and
http://wiki.gromacs.org/index.php/Exotic_Species
Next to that, also consider that you are talking about a site with -2
formal charge (ZnS4)2-. How likely is that? From QM studies, it seems
much more likely that there are 1
stretching != swelling, e.g.
On Mon, May 18, 2009 at 10:46 AM, Bhanu wrote:
> How about checking radius of gyration???
>
> 2009/5/18 Tsjerk Wassenaar
>>
>> Hi,
>>
>> Well, I think 'swelling' is unambiguously, though roughly, defined as
>> 'g
Hi,
Well, I think 'swelling' is unambiguously, though roughly, defined as
'growing larger', which suggests that you'd have to look for an
increase in volume. But how to do that, how to define the volume of
the protein is still a matter of setting your criteria and finding the
right tools to assess
Casey,
Could you expand your criticism? You must have found the tutorials section
on the wiki. Then please note the specific points you dislike about the
tutorials there (especially the beginners) and provide some ideas you would
think improve them.
To my opinion, a beginners tutorial provides a
Hi Lin,
Well, actually G53a6 is heavily reparameterized... partly. So your
observation that large portions of the force fields are equal is
correct. That also makes the question of whether or not to mix them
more difficult. It seems implicitly assumed by the authors that the
parts of the force fie
Hi Pavel,
It seems that your molecules are broken over the periodic boundaries.
Make sure that you set up your coordinates and topology file
correctly.
Cheers,
Tsjerk
2009/5/6 Pavel Semenyuk :
> Dear colleagues,
>
> I want to put in my cell a lot of molecules (f.e., 32 lipids), and I make for
Hi Una,
Maybe this answers your question?
http://en.wikipedia.org/wiki/Conjugate_gradient_method
Cheers,
Tsjerk
On Thu, Apr 30, 2009 at 5:00 PM, Una Bjarnadottir
wrote:
> Hi everyone,
>
> In the gromacs manual the equations regarding the conjugate gradient are not
> shown.
>
> Is there anybod
Hi Lin,
> 1. Although you have explained the differece between HOH, AHOH and
> BHOH, I do not fully understand. => Can I delete all of atoms,
> HOH, AHOH and BHOH ?
You can delete one of them, either A or B, if you want to include the
water in your model. It may be that pdb2gmx discards the B
Hi Lin,
I bounce this mail to the gromacs user list as the issues are well off
to be archived.
> I have two stupid questions here.
Well, that's up to us to decide ;)
> 1. I want to get the proper structure of lysozyme.
>
> From your tutorials, 1LW9.pdb file is used. Potassium (K), chloride (CL)
Hi,
Of course you can. But if part of Protein A is buried in an interface,
doing the SAS calculation over A only will also include the surface
interface; it will give the total surface of A. That may actually be
handy if you want to determine what the buried surface is. You
calculate the total sur
Hi Nitu,
>> When replying, please edit your Subject line so it is more specific
>> than "Re: Contents of gmx-users digest..."
Please!...
And don't include the whole digest.
>
> Dear Mark
> Thanks for your reply. as u ask- how many atoms is--Protein A- 5244
>
> protein B- 4658
>
am not sure about that. Can you give me much more information about
> that?
>
> Thank you very much.
>
> Yang
>
> From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf
> Of Tsjerk Wassenaar [tsje...@gm
701 - 800 of 1518 matches
Mail list logo