Dear Catch ya,
I have watched the trajectory of the simulation. Besdies, I got the PDb file
for the whole 10 ns MD every 500 ps. Then I compared all the PDB files
generated, and it confirms that 1 specific residues moves in an extremely large
space.
Can you give me an explaination on it?
Dear Gromacs users
Hi. I wanted to ask about the use of Thermodynamic Integration.
If the two compared molecules have a different number of atoms (e.g
Theophylline and Methylxanithe) what should I do in order to simulate it well
(it's written that you have to have the same number of atoms)?
Dear All,
I encountered a very weird result after performing NVT simulation, all the
waters aligned in lines, and they look like crystal cells. How did it turn out
like this by temperature coupling? The following is the nvt.mdp parameters:
; NVT equilibration
define = -DPOSRES
Hi Gromacs Friends,
After your reply, Itried in another way .
I install the openmpi and fftw3 to the /opt/..
at the time of make (for gromacs) I encouner with error suggesting to
recompile with -fPIC..
As per instruction in website, I added glag --enable-shared to the
fftw, but again at the
That's hard to judge for everyone but you, because there are too many questions
left. What kind of residue is it? Is it at one of the protein termini, is it on
the surface or buried by other sections? Are there interactions with other
parts of the system? Did you check the RMSD or RMSF-values
Dear all,
In MD silulation, usually we use the default function type for the
dihedral potential. For example, type 3 means the Ryckaert-Bellemans function.
However, sometimes we meet with some strange dihedrals that cannot be fitted by
these functions, in this way we choose the tabulate
you have to run 10X times with different random seeds to confirm your
results. Most importantly, you have to do biochemistry mutagenis to
fully support your hypothesis otherwise nobody will believe your
theoretical results
good luck
On 08/08/2012 09:11 AM, Asaf Farhi wrote:
Dear Gromacs
Hi justin,
Thanks for reply now i have ligand corrdinate file as follows
ATOM 1 N A -13.006 -12.965 -0.251 -0.60 -0.09 N
ATOM 2 C A -13.386 -13.020 1.035 -0.38 0.03 C
ATOM 3 C A -13.037 -14.131 1.869 -0.32 -0.03
On 8/8/12 3:11 AM, Asaf Farhi wrote:
Dear Gromacs users
Hi. I wanted to ask about the use of Thermodynamic Integration.
If the two compared molecules have a different number of atoms (e.g
Theophylline and Methylxanithe) what should I do in order to simulate it well
(it's written that you
On 8/8/12 5:37 AM, sai nitin wrote:
Hi justin,
Thanks for reply now i have ligand corrdinate file as follows
ATOM 1 N A -13.006 -12.965 -0.251 -0.60 -0.09 N
ATOM 2 C A -13.386 -13.020 1.035 -0.38 0.03 C
ATOM 3 C A
Dear Justin
Thank you very much for the reply.
It's written in the manual:
5.7.4 Topologies for free energy calculations
Free energy differences between two systems, A and B, can be calculated as
described in sec. 3.12.
Systems A and B are described by topologies consisting of the same number
This is why I still don't understand.
Best regards,
Asaf
From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on behalf
of Asaf Farhi [asaf.fa...@weizmann.ac.il]
Sent: Wednesday, August 08, 2012 1:35 PM
To: Discussion list for GROMACS users
Hi all,
Can any body know how to take Gromacs trajectories of protein ligand
system to AMBER MM-PBSA and further calculate binding free energies
using MM-PBSA..
Can any body suggest some tutorials..on this
Cheers
--
Sainitin D
--
gmx-users mailing listgmx-users@gromacs.org
Hi justin,
Ok i will explain more clearly what i really have is protein ligand
complex from Autodock..I choose best complex based on predicted
binding affinity. Using pymol i visualized complex.pdb and saved only
ligand (ligand.pdb given below) and used swiss param tool online
On 8/8/12 6:35 AM, Asaf Farhi wrote:
Dear Justin
Thank you very much for the reply.
It's written in the manual:
5.7.4 Topologies for free energy calculations
Free energy differences between two systems, A and B, can be calculated as
described in sec. 3.12.
Systems A and B are described by
On 8/8/12 10:44 AM, sai nitin wrote:
Hi justin,
Ok i will explain more clearly what i really have is protein ligand
complex from Autodock..I choose best complex based on predicted
binding affinity. Using pymol i visualized complex.pdb and saved only
ligand (ligand.pdb given below) and used
Dear Justin
Thank you very much for the reply.
I want to understand how to calculate binding free energy difference of both
molecules to another molecule.
So do I have to use dummy atoms, meaning that there won't other forces besides
the bonding term?
I'll look at the examples.
Thanks,
Best
Thanks for the suggestion. I tried it, but for my system the gain is not
significant.
I was aware that it is preferable to remove the centre-of-mass for each leaflet
separately. However, in my tests, I removed the center-of-mass of the membrane
because I intent to simulate peptide-membrane
On 8/8/12 11:25 AM, Asaf Farhi wrote:
Dear Justin
Thank you very much for the reply.
I want to understand how to calculate binding free energy difference of both
molecules to another molecule.
So do I have to use dummy atoms, meaning that there won't other forces besides
the bonding term?
Dear gmx friends,
I'm supposed to add a bond not defined in bond-types by default. I used cgenff
and got the bond parameters as this:
CG2O1 HGR52 317.13 1.1000 ! FORM, formamide reverted to value from
par_all22_prot.inp and par_cgenff_1d.inp
I know the atomtypes are not in agreement,
On 8/8/12 2:58 PM, Shima Arasteh wrote:
Dear gmx friends,
I'm supposed to add a bond not defined in bond-types by default. I used cgenff
and got the bond parameters as this:
CG2O1 HGR52 317.13 1.1000 ! FORM, formamide reverted to value from
par_all22_prot.inp and par_cgenff_1d.inp
No, I can't, since you are the one with all the information in front of you,
and I only have a couple of sentences filtered through you on what is going on.
Some questions you can ask yourself to help answer the question you have:
And what did the residue do while you watched the
On 9/08/2012 3:28 AM, Sebastien Cote wrote:
Thanks for the suggestion. I tried it, but for my system the gain is not
significant.
I was aware that it is preferable to remove the centre-of-mass for each leaflet
separately. However, in my tests, I removed the center-of-mass of the membrane
On 8/08/2012 5:58 PM, Du Jiangfeng (BIOCH) wrote:
Dear All,
I encountered a very weird result after performing NVT simulation, all the
waters aligned in lines, and they look like crystal cells.
If they're in geometric lines, then you're probably looking at your
input configuration. If
Personally, I could remove the COM of each leaflet when equilibrating the
bilayer by itself (and as a side note I am not experiencing a similar problem
with POPC that you're having with POPE...). However, after the protein is
embedded, I have gotten good results for my protein, which extends from
Dear Gromacs Users,
I am trying Gromacs/4.5.5-OpenMM on GPU with CUDA support.
when I run grompp-gpu to generate the .tpr file, it worked well:
grompp-gpu -f input_min.mdp -o min.tpr -c box1.g96
however, then I run mdrun-gpu mdrun-gpu -s min -o min -c min.g96 -x min
-e min -g min, it was stopped
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