I did follow the Gaussian/Gromacs QM/MM set up guide too and was not successful.
On Tue, Mar 8, 2011 at 1:28 PM, Jack Shultz jackygraha...@gmail.com wrote:
Good luck. I followed the instructions and was not successful.
On Tue, Mar 8, 2011 at 12:48 AM, Haresh ajanihar...@gmail.com wrote:
Hi Justin
If I make an index group with backbone and CA C N O group of the
concerned residues and then do least square fitting then do this
fitting is equivalent to backbone fitting first and then translating
to coincide CA of the residue of interest. Is there any other
programme developed for
Dear gromacs users
having the .gro file for the dppc monolayer, how can i create a bilayer?
I am interested in making bilayer from the equilibrated monolayer which i have
for dppc.
what changes are necessary to be done in simulation files to start a run with
the bilayer?
Thanks for your time
D.M
Dear All
in membrane protein tutorial:
What is the P-N vector?
RMSD for what group do I need to calculate?
How can I estimate the helix tilt?
Thanks in advance
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dear delara,
converting the monolayer gro to pdb with editconf and then using that pdb in
packmol might be a way of doing it.
don't forget to adjust your *top file to the new number of items (2x) and
their order.
that should do it, i guess
best regards,
igor
Igor Marques
Dear users,
What is the difference between densities predicted by tip4p and spc
models?
I am using tip4p (with OPLSAA forcefield) in the simulation, during position
restrained
dynamics, Average water density is around 1015kg-m-3 at 300K which is quite
far from
expt value..
The Dispersion
On 09/03/11, shahid nayeem msnay...@gmail.com wrote:
Hi Justin
If I make an index group with backbone and CA C N O group of the
concerned residues and then do least square fitting then do this
fitting is equivalent to backbone fitting first and then translating
to coincide CA of the
Dear all,
Now I am using g_helix module to calculate helicity of each residues in
protein.
In the manual, there seems to be no detailed description about the
definition of the helicity.
Could you let me know the detail, or where should I refer to.
Thank you in advance,
Hiroshi
Dear all,
I am running umbrella sampling of a molecule through a lipid bilayer with
gromacs 4.5.1.
When I extracted the potential of mean force with g_wham I got zero for all
the windows.
Any ideas of why this is happening?
This is the command I used:
g_wham_4.5.1 -it tpr.dat -if pullf.dat -o
Igor Marques wrote:
dear delara,
converting the monolayer gro to pdb with editconf and then using that
pdb in packmol might be a way of doing it.
don't forget to adjust your *top file to the new number of items (2x)
and their order.
that should do it, i guess
That might work, or
On 9/03/2011 10:43 PM, Kavyashree M wrote:
Dear users,
What is the difference between densities predicted by tip4p and
spc models?
I am using tip4p (with OPLSAA forcefield) in the simulation, during
position restrained
dynamics, Average water density is around 1015kg-m-3 at 300K which is
cd...@ipc.uni-karlsruhe.de wrote:
Dear all,
Now I am using g_helix module to calculate helicity of each residues in
protein.
In the manual, there seems to be no detailed description about the
definition of the helicity.
Could you let me know the detail, or where should I refer to.
Please be more specific than not successful.
And also please understand that there are two things involved: the
installation, which is so complicated because the gaussian license
forbids distrubution of source code.
The actual QM, which sometimes is not thought through well enough. A
Thanks Mark for the advice.
I have just rerun a test simulation with each of my gas species
coupled separately to a thermostat and have got similar values for the
quantities of interest (diffusion coefficients). However I am not sure
that this will satisfy the reviewer without a bit more
Thanks for the advice. I has also found that last source on google and
have been thinking how I could apply this.
I assume that if I plotted [rt - r0]^2 against time then (for a single
molecule) I would get peaks on the graph when the molecules are mobile
and dips (where [rt-r0]^2 is
Hi Justin,
Thank you for your notice.
I am afraid my explanation was not enough.
When protein atoms is specified, g_helix seems to calculate the
helicities for all residue.
And then, the helicity value of each residues is written into helicity.xvg.
The value probably means how much percentage
On 10/03/2011 12:58 AM, cd...@ipc.uni-karlsruhe.de wrote:
Hi Justin,
Thank you for your notice.
I am afraid my explanation was not enough.
When protein atoms is specified, g_helix seems to calculate the
helicities for all residue.
And then, the helicity value of each residues is written
cd...@ipc.uni-karlsruhe.de wrote:
Hi Justin,
Thank you for your notice.
I am afraid my explanation was not enough.
When protein atoms is specified, g_helix seems to calculate the
helicities for all residue.
And then, the helicity value of each residues is written into helicity.xvg.
The
Hi,
How do get the percentage of the secondary structure propensities of
residues?
seems dssp none such effect?
Thanks for any answers.
lina
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I met the same problem when using 4.5.1 for some systems, the PMF shows zero
curve, while the hist file looks fine. The problem disappears when using 4.5.2.
Jianguo
From: Susana Tomasio susietoma...@gmail.com
To: gmx-users@gromacs.org
Sent: Wednesday, 9 March
ZHAO Lina wrote:
Hi,
How do get the percentage of the secondary structure propensities of
residues?
seems dssp none such effect?
The scout.xvg file contains everything you need (in a broad sense) - number of
residues in a given secondary structure over time. If you need a per-residue
Thank you Jianguo.
So can I use g_wham 4.5.2 even though I ran the simulations on 4.5.1?
Best regards,
Susana
On Wed, Mar 9, 2011 at 2:31 PM, Jianguo Li ljg...@yahoo.com.sg wrote:
I met the same problem when using 4.5.1 for some systems, the PMF shows
zero curve, while the hist file looks
Dear all
The last days I switched from Gromacs 3.3.3 to Gromacs 4.5.3, but I
experience some difficulties when running in parallel.
Initially, my simulation box has dimensions :
* 3.30507 2.67145 41.15800*
and it consists of 25 polymers chains with 50 beads/chain
When I run NVT using 8 or
Tomy van Batis wrote:
Dear all
The last days I switched from Gromacs 3.3.3 to Gromacs 4.5.3, but I
experience some difficulties when running in parallel.
Initially, my simulation box has dimensions :
* 3.30507 2.67145 41.15800*
and it consists of 25 polymers chains with 50 beads/chain
On 10/03/2011 1:36 AM, Justin A. Lemkul wrote:
ZHAO Lina wrote:
Hi,
How do get the percentage of the secondary structure propensities of
residues?
seems dssp none such effect?
The scout.xvg file contains everything you need (in a broad sense) -
number of residues in a given secondary
On 10/03/2011 1:43 AM, Susana Tomasio wrote:
Thank you Jianguo.
So can I use g_wham 4.5.2 even though I ran the simulations on 4.5.1?
Quite likely. Check the change logs on the GROMCACS website for relevant
issues.
Mark
Best regards,
Susana
On Wed, Mar 9, 2011 at 2:31 PM, Jianguo Li
Dear gmx users,
Since I am new to surface tension topic I need to ask very trivial
questions. Please help me out with these simple questions.
As a starting point I am going to calculate surface tension of a pure alkane
in a cubic box and compare with experimental values.
1- g_energy is giving
Hi,
I ran g_wham 4.5.2 and did get a non-zero PMF curve.
I assume that there is something going on with g_wham on version 4.5.1.
Thank you for your help.
Susana
On Wed, Mar 9, 2011 at 3:00 PM, Mark Abraham mark.abra...@anu.edu.auwrote:
On 10/03/2011 1:43 AM, Susana Tomasio wrote:
Thank
Hello,
I want to calculate the isobaric heat capacity, the thermal expansion
coefficient and the isothermal compressibility:
i) My value for the heat capacity (NPT) is very low. I used option -nmol. Whan
can be the reason or is the calculation of this property not accurate with this
tool? By
On 2011-03-09 19.48, Thomas Koller wrote:
Hello,
I want to calculate the isobaric heat capacity, the thermal expansion
coefficient and the isothermal compressibility:
i) My value for the heat capacity (NPT) is very low. I used option -nmol. Whan
can be the reason or is the calculation of
if you are interested in the surface tension of a pure liquid, which I assume is
true from your message, then you need to create at least one surface, since
periodic boundary conditions make the model system infinite, i.e., without a
surface whatsoever.
the easiest way to make that happen is to
Hello,
My question concerns the 'best' way to treat the terminal groups for a
protein that is missing residues at both termini, e.g. a 530 residue protein
where only residues 15-512 are present in the pdb.
My thoughts are that assigning charges to the end groups will result in
areas of charge in
Hi,
1- g_energy is giving #Surf*SurfTen by default. On the other hand surface
tension can be obtained by gamma = (Pzz - (Pxx+Pyy)/2) / Lz. i.e
Pres-XX-(bar), Pres-YY(bar), Pres--(bar)
Can anyone tell me what the difference between these two is?
They should be equal, bearing in mind units
jo hanna wrote:
Hello,
My question concerns the 'best' way to treat the terminal groups for a
protein that is missing residues at both termini, e.g. a 530 residue
protein where only residues 15-512 are present in the pdb.
My thoughts are that assigning charges to the end groups will
regarding your first question, the definition of gamma is not
correct, you are getting energy/length⁴ instead of energy/area
(multiply by Lz instead of dividing by it)
2011/3/9 Pedro Alexandre de Araújo Gomes Lapido Loureiro palap...@gmail.com:
Hi,
1- g_energy is giving #Surf*SurfTen by
From g_energy -h:
Some fluctuation-dependent properties can be calculated provided the
correct
energy terms are selected. The following properties will be computed:
PropertyEnergy terms needed
---
Heat capacity Cp
On 10/03/11, Justin A. Lemkul jalem...@vt.edu wrote:
jo hanna wrote:
Hello,
My question concerns the 'best' way to treat the terminal groups for a
protein that is missing residues at both termini, e.g. a 530 residue protein
where only residues 15-512 are present in the pdb.
My
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Hello,
i) I use a NPT ensemble and the tool g_energy to extract the heat capacity.
Nose-Hoover thermostat and Parrinello-Rahman barostat are used. Why do I get
always c(V)?
ii) When I use the tool g_energy -vis, I get the thermal compressibility, the
adiabatic bulk modulus, but not the
Respected sir,
I am new user in gromacs.
I want to run QMMM on gromacs.
Should I have install all source code like mopac7, guessin,gamess-UK for QMMM ?
Please help me out.
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Dear all,
I am now developing a set of force field parameters and I want to
calculate the spectral density with the normal mode analysis in GROMACS
to check my parameters.
The point here is that I want to get a plot (spectral density VS
frequencies). Could anybody give me some slides or
I'm not sure what the reviewer has in mind. Therefore I would split
the response into a number of possibilities.
1. If you simulated a box of those solute chemicals in the absence of
a large solute, and if those solutes do not phase separate, then the
collisions will equipartition the
g_wham is not the only version of wham. Try using alan grossfield's
version. Too often, I am afraid, gromacs accessory programs get broken
in an update (not sure what the general solution is here beyond
renewed calls for a proper test suite. Perhaps having 20+ programs is
not ideal for a
The choice for the QM package depends on what level of QM theory you
wish to use and what package are available to you. to proceed sue the
instructions http://wwwuser.gwdg.de/~ggroenh/qmmm.html
Be aware though that QMMM is not to be considered a black box method.
Gerrit
4. QMMM
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