ersity.
> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
> sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se
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fset= 0.009
sa_algorithm = Ace-approximation
sa_surface_tension= 0.0054
; Temperature coupling
tcoupl= v-rescale
tc_grps = System
tau_t = 0.1
ref_t = 310
; Velocity generation
gen_vel= yes
ld_seed = -1
Hi,
just try to disable OpenMP threads, unsetting OMP_NUM_THREADS environment
variable
Francesco
2013/8/1 akk5r
> Hi All,
>
> I am trying to run a membrane protein simulation on Gromacs 4.6 using the
> Charmm 36 force field parameters.
>
> I found the following paramet
the simulations are still running, they should end tomorrow afternoon.
Fra
On Tue, 23 Jul 2013, at 06:26 PM, Mark Abraham wrote:
> What does gmxcheck have to say about your output files?
> On Jul 23, 2013 12:17 PM, "Francesco" wrote:
>
> > Hi all,
> > This m
3 09:48:46 2013
END LOG
thank you for your help
cheers,
Fra
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PhD student
Institute of Structural and Molecular Biology
UCL, London
fra.carbone...@ucl.ac.uk
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a
On Fri, 12 Jul 2013, at 03:41 PM, Richard Broadbent wrote:
>
>
> On 12/07/13 13:26, Francesco wrote:
> > Hi all,
> > I'm working with a 200K atoms system (protein + explicit water) and
> > after a while using a cpu cluster I had to switch to a gpu clus
526 1194.2
5d03h42:15
(ns/day)(hour/ns)
Performance:9.7012.474
END STATISTICS
thank you very much for the help.
cheers,
Fra
--
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PhD student
Institute of Structural and Molecular Biology
UCL, London
fra.carbone...@uc
ls or closed cavitiies) and outputs informations.
I successfully used these two software to characterize tunnels and cavities
in a MD simulation.
Francesco
2013/6/19 aixintiankong
>
>
> Dear,
> In the MD, I find that when the ligand keep in the active site , the
> c
known issue or I did something wrong?
Francesco
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Hi to everybody,
Bharat, maybe i didn't follow exactly the wole tale, but is it possible you
are running xmgrace without the -nxy option?
You are probably visualizing the data related the 1st replica several times!
Francesco
2013/5/24 Mark Abraham
> On Fri, May 24, 2013 at 10:44 AM
#x27;t post? Read http://www.gromacs.org/Support/Mailing_Lists
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Francesco Carbone
PhD student
Institute of Structural and Molecular Biology
UCL, London
fra.carbone...@ucl.ac.uk
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in the first 4 ns , only in the last 4.
Fra
On Mon, 13 May 2013, at 11:53 AM, Justin Lemkul wrote:
>
>
> On 5/13/13 6:41 AM, Francesco wrote:
> > Good morning all,
> > This morning I checked the output of a 8ns (4 x 2ns) of simulation and I
> > noticed a strange beha
/normal that with the increase of the ns
(always splitted in 2ns and extended) the running time is bigger?
thank you
Fra
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Institute of Structural and Molecular Biology
UCL, London
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Hi Andrew,
maybe it is true on single processor simulations.
It is false for sure when we talk about multicpu simulations because in
this case each cpu has
comunicate with each other and the implementations of this step makes a
huge difference between
the different codes.
Francesco
2013/5/11
yes.
you can use g_energy to plot what you need (T, density or whatever) and
decide if it is acceptable or not.
In the latter case you simply have to extend your run (see
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations)
cheers
Francesco
On Tue, 7 May 2013, at 06:58 PM, Za
e install
make clean
--disable-float for double precision and --enable-mpi if you need mpi
remember that fftw and gromacs must have the same precision.
hope this helps you
cheers
Francesco
On Fri, 3 May 2013, at 09:39 AM, Souilem Safa wrote:
> Dear Gromacs users,
> I m aiming to install g
ill get all
> 20ns simulation
>
>
> Thanks in advance ,
>
> Sainitin
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seful using as x the frame
number.
This could, at least, permitting to visualize the plot with xmgrace without
postprocessing
the .xvg
Francesco
2013/4/16 Mark Abraham
> On Apr 15, 2013 6:27 PM, "Justin Lemkul" wrote:
> >
> >
> >
> > On 4/15/13 12:23 PM
if your -append option is activated (the default is yes),
maybe Demux.pl reads the exchanging from the .log taking into account the
time in the
log and so you don't need to do anything.
But I don't know how Demux.pl works :(
Francesco
2013/4/4 João Henriques
> That's terrible
This is what I meant,
in particular it is a problem when I want to analyze
the data regarding the exchange probability.
Francesco
2013/4/4 João Henriques
> So let me see if I understood what Francesco said correctly. Restarting a
> REMD job after hitting the cluster wall-time limit rese
s present in .xtc file. CYS2 is present .rtp file of G43a1
> forcefeild probably to form interchain disulfide bond reading from
> specbond.dat. Am I right in generating such half disulfide bond
> topology.
> shahid
>
> On Tue, Mar 19, 2013 at 2:10 PM, francesco oteri
> wrote:
&
not useful
for carrying
out MD because they lack parameters. In any case are good for analysis!
Francesco
2013/3/19 shahid nayeem
> Thanks Francesco.
> But my problem is exactly opposite. I do have a .top file containing
> both chain linked by disulfide bridge. I ran the simulation. Now
), leave the
chain id and use pdb2gmx
with the option -chainsep ter. The result is supposed to be a topology
where your chain are grouped in
a single molecule,making possible to create the bridge, and at the same
time you keep the chain name
for future analysis.
Francesco
2013/3/19 shahid nayeem
attempts
and probabilities are not stored so in each .log the data restart from 0
like
a new simulation.
Have I done something wrong or is it a known (except to me) issue?
Francesco
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Hi Chris,
I don't know if thngs changed in gromacs 4.6.x, but I succesfully did what
you are triying to do setting the two variable GMXLIB and GMXDATA at the
same time.
Francesco
2013/3/5 Christopher Neale
> Hello,
>
> I have downloaded the charmm36.ff directory and would like
em, but
> I'm an expert in neither FE calcs nor the details of CMAP :-)
>
> Mark
>
> On Wed, Feb 27, 2013 at 12:08 PM, francesco oteri <
> francesco.ot...@gmail.com
> > wrote:
>
> > Dear gromacs users,
> > can someone of you explain me why CMAP is not m
e/d/0B1ktZ-u2OHFAdUl6UkFJajNGcGs/edit>
processed.top<https://docs.google.com/file/d/0B1ktZ-u2OHFAcG82WnltVmdFN1U/edit>
01em.gro <https://docs.google.com/file/d/0B1ktZ-u2OHFAZ0d3WGs3U1dBaU0/edit>
index.ndx<https://docs.google.com/file/d/0B1ktZ-u2OHFAemxNc0c5YlRlNlE/edit>
2
Thank you so much for the help!
2013/2/26 Justin Lemkul
>
>
> On 2/26/13 12:01 PM, francesco oteri wrote:
>
>> I am using 4.5.5...Is it OK?
>>
>>
> If it's giving a note about that, then clearly not. Try 4.6. But as I
> said, there's nothin
I am using 4.5.5...Is it OK?
2013/2/26 Justin Lemkul
>
>
> On 2/26/13 11:47 AM, francesco oteri wrote:
>
>> Thank you Justin,
>> I added
>> rlistlong = 1.4
>>
>> but still grompp complains:
>> NOTE 1 [file 02md.mdp]:
>>For e
Thank you Justin,
I added
rlistlong = 1.4
but still grompp complains:
NOTE 1 [file 02md.mdp]:
For energy conservation with switch/shift potentials, rlist should be 0.1
to 0.3 nm larger than rvdw.
Why doesn't grompp looks for rlistlong value?
Francesco
2013/2/26 Justin L
software that simulate the
PM-IRRAS spectrum or the infrared spectrum of a protein.
Thank you in advance,
Francesco
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Thank you so much
2013/2/19 Per Larsson
> Hi Francesco
>
> That number corresponds to a type for each cmap-entry. The idea (iirc, it
> was some time ago) was that it could be useful to be able to have multiple
> cmap-types (other grid values, different grid spacing etc) for
Thank you Mark and Justin,
do you have any reference where this kind of clustering is explained?
I mean, since i need a parameter representing the difference between two
frames
to build the matrix, what is the parameter I can use starting from the
dihedrals?
Francesco
2013/1/22 Mark Abraham
Thank you,
but I don't see how performing cluster analysis with g_angle
Francesco
2013/1/21 Justin Lemkul
>
>
> On 1/21/13 1:54 PM, francesco oteri wrote:
>
>> Dear gromacs users,
>> I am trying to run dihedral space clustering with g_dih,
>> but I found t
.top file.
Francesco
2012/12/26 Kieu Thu Nguyen
> Dear All,
>
> Are there any method that can convert CHARMM PSF files to Gromacs topology
> files ?
>
> Thank for any help !
> Best regards,
>
> KT
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ou can use Morse potential
whose parameters can directly derived by the armonic form. Morse potential
doesn't allow the bond breaking but the overall effect is very close!
I have to admit I never used but only read about Morse potential so I
cannot do practic advices!
Francesco
2012/12/1
bound. If
the distance is stable around
the equilibrium value you can say that the interaction is still present
Francesco
2012/12/16 fatemeh ramezani
>
>
> hi
> thanks for your attention,
> all itp files are in OPLSAA forcefield folder that I attached it for you.
>
Hi fatemeh,
I am looking for prameters like yours, where have you took the parameters
for gold and gold-aminoacid inteaction?
Francesco
2012/12/16 Peter C. Lai
> Where is the .itp file for the system?
>
> On 2012-12-15 01:40:27PM -0800, fatemeh ramezani wrote:
> > hi
Hi Kavya,
Can you better describe your system?
As Mark suggested, could you supply some number?
Francesco
2012/12/12 Mark Abraham
> On Wed, Dec 12, 2012 at 9:06 AM, Kavyashree M wrote:
>
> > Dear users,
> >
> > I was calculating solvent accessible surface area fo
Tanks to all for your advices,
I am going to check all the different aspect you suggested and I will
report the results as soon as possible.
Francesco
2012/12/11 Tsjerk Wassenaar
> Hi,
>
> Visualization is the key. If you check the structure right after genbox,
> you should be ab
For Justin,
I need this water for one simple reason: less then 20nm doesn't workAs
I said before
2012/12/10 francesco oteri
> Hi Mark,
> you are right respect the -vdwd 0.4: In MARTINI tutorials they suggest to
> use 0.21. Since I still got errors with this procedure, I dec
cules.
Francesco
2012/12/10 Justin Lemkul
>
>
> On 12/10/12 5:15 PM, francesco oteri wrote:
>
>> Actually, since I copied and pasted the mail, there is an imprecision.
>> When
>> I use 20nm as box side lenght I don't get
>> any error, everything goes fine.
, the problem has to be in the
bulk water!
Francesco
2012/12/10 Justin Lemkul
>
>
> On 12/10/12 3:48 PM, francesco oteri wrote:
>
>> Dear gromacs users,
>>
>> I am facing a very tricky problem in building a stable topology.
>> In particular I am trying to use
o bond
> part. The script provided here:
>
> http://www.ks.uiuc.edu/Research/vmd/script_library/scripts/top2psf/top2psf.pl
>
> works much better.
>
> Steven
>
> On Thu, Nov 22, 2012 at 12:50 PM, francesco oteri
> wrote:
>> hi,it would be nice knowing the errors.
&
hi,it would be nice knowing the errors.
Francesco
2012/11/22, Steven Neumann :
> Dear Gmx Users,
>
> Is it possible to convert topology produced by Gmx and convert it ont
> the psf file? I used Justin script but when I load pdb and psf in VMD
> then there are some errors.
&
t; * Please search the archive at http://www.gromacs.org/**
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Hi Tuba,
I guess you have to create an index for each peptide and then
extracting covariance matrix on each peptide using the new indexes.
Francesco
2012/11/6 Tuba Kilinc
> hi all,
>
> i would like to apply PCA (principal component analysis) for my peptides
> that i simulated. i
aper:
http://dx.doi.org/10.1021/ct200876v
Francesco
2012/10/10 XAvier Periole
>
> Nope, but on other softwares.
>
>
> On Oct 10, 2012, at 2:50 PM, rama david wrote:
>
> Thank you for your reply,
>>
>> Are these Cg can be used in Gromacs.
>>
>> T
2012/10/4 rama david
> Hi francesco,
>
> Thank you For reply.
> I did docking but the result are not so impressive.
>
What does it mean "not so impressive"? I mean, do you have experimental
data
and the comparison with docking doesn't agree with experiments? H
Hi,
as far as I know, freezing just set velocities to 0 so you gain nothing
freezing atoms.
By the way, have you tried docking? It takes into account multiple
conformation and
orientation of the peptide and, depending upon the implemented algorithm,
also
protein sidechain orientation.
Francesco
Francesco
2012/10/2 R.Vidya Rajendran (10PHD013)
> Dear Friends,
>
> Gromacs script such as g_cluster takes lot of time to complete in a
> single machine. Is their any way to give this job to a cluster machine
> like mdrun. Since mdrun is MPI enabled so I can easily execute it on
> cl
g_saltbr as part of a putative interaction.
Francesco
2012/9/21 Albert
> On 09/21/2012 10:48 AM, francesco oteri wrote:
>
>> Hi,
>> because g_saltbr calculates the data regarding any charge-charge
>> interaction ( neg neg, neg pos, pos pos).
>> Small problem: every atom
Hi,
could you try to use the Morse potential for this bond.
As far as I know, the parameters can be directly obatined forml the armonic
potential expression.
Francesco
2012/9/21 Mark Abraham
> On 21/09/2012 11:35 AM, Rajiv Gandhi wrote:
>
>> Dear all gromacs users,
>>
>
;t post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-users-requ...@gromacs.org.
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
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Hi,
because g_saltbr calculates the data regarding any charge-charge
interaction ( neg neg, neg pos, pos pos).
Small problem: every atoms (C,H,S,P...) has a charge so the outputs
contains the distances among al the
n*(n-1)/2 atom couples
Francesco
2012/9/21 Albert
> Dear:
>
> I
t;GMX_PMEONEDD") == NULL)
./src/tools/gmx_tune_pme.c:if ( (cp = getenv("MPIRUN")) != NULL)
./src/tools/gmx_tune_pme.c:if ( (cp = getenv("MDRUN" )) != NULL )
./src/tools/gmx_eneconv.c: if ((getenv("VERBOSE")) != NULL)
./src/tools/do_dssp.c: if ((dptr=getenv("DSSP"
4.5/lib" LIBSUFFIX=_mpi
make mdrun
make install-mdrun
2012/7/19 Mark Abraham :
> On 19/07/2012 12:32 AM, francesco oteri wrote:
>>
>> Dear gromacs users,
>> I am trying to run a replica exchange simulation using the files you find
>> in http://dl.dropbox.com /u
eplex 1000 >& out3
Since I have to use more then 4 replicas, I need to run 1cpu/replica.
Has someone any idea of the probem?
Francesco
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Dear gromacs developers,
is there any plan to make the CMAP correction avalaible for Free Energy
Calculations?
Dr.Oteri Francesco
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Hi Christopher,
you can try to use the program gmx_rescue, by Marc Baaden to recovery your
trajectory.
Below there is the adderess:
http://baaden.free.fr/soft/compchem.html
Francesco
2012/6/9 Mark Abraham
> On 9/06/2012 7:27 AM, Christopher Neale wrote:
>
> Dear Users:
>
>
function used, the only help I found is the gromacs
source code. There are functions to read/write topology, frames, odb/gro
file and so on
Francesco
2012/6/4 Peter C. Lai
> On 2012-06-04 05:23:10PM -0400, Justin A. Lemkul wrote:
> >
> >
> > On 6/4/12 5
t. Use the
> www interface or send it to gmx-users-requ...@gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
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P
reference I can find where the conversion is easly explained?
Thank you,
Francesco
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You are right Peter
2012/5/21 Peter C. Lai
> This approach still requires the system to be parameterized as a single
> moleculetype, doesn't it?
>
> On 2012-05-20 04:42:26PM +0200, francesco oteri wrote:
> > Hi,
> > if you are able to define atom couples abl
Hi Dariush,
I've checked but it seems there no parameters for my detergent.
Actully there are parameters for the polar head and the lipidic tail, so it
is worth trying to merge them
to have the correct representation!
Francesco
2012/5/21 Dariush Mohammadyani
> Have you checked MARTINI
Dear gromacs users,
does someone of you know whether parameters for the detergent
dodecyl-beta-maltoside
are avalaible in MARTINI forcefield?
Thank you in advance,
Francesco
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Please search the
you impose a bond between the two atoms having as eauilibrium distance
0.6nm and
force strenght 1000J.
Function 6 doesn't implie the generation of angles and dihedrals so it is
the right choice
to impose distance restraints
Francesco
2012/5/20 R.S.K.Vijayan
> Many thanks for your
Francesco
2012/5/20 Tomek Wlodarski
> Hi,
>
> I am running REMD simulation:
>
> mdrun_mpi -v -deffnm -s topol_ -multi 72 -replex 1000
>
> I am getting files with name like -s* (for example -s1.trr)
>
> How now I could restart this simulation?
> I know that for reg
fined as functiontype 2 other as
functiontype 3,
so there is not an unique bondedtypes definition covering both the
definition.
Did I any mistake or actually there is a problem in the script?
Francesco
2012/5/18 Mark Abraham
> On 18/05/2012 2:52 AM, francesco oteri wrote:
>
> Dear
cs support multiple periodic function
(funtion 9), is it?
Francesco
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=
>
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Dear gromacs users,
I think I solved the problem.
I converted armonic angle potentials in the Urey-Bradley potentials using
0 as constant for the
1-3 bond potential.
Is it right in your opinion?
Francesco
2012/5/16 francesco oteri
> Dear gromacs users,
>
> I am trying to port in gr
potential between
atom 1 and 3 present Urey-Bradley as a bond with same strenght and force
value?
Francesco
grompp10.log
Description: Binary data
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for
each .tpr file) but still I observe the same performance slowdown.
I guess the free energy impairs the efficient force calculation, but I dont
understand why.
Can someone explain me the two observations?
Francesco
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-fit
2012/5/3 Albert
> On 05/03/2012 05:12 PM, francesco oteri wrote:
>
> In particular, look at the option -sep
>
>
>
> thank you for kind reply. but how to superimposed the left snapshot with
> the first one?
>
> thanks again for helps
>
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>
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Hi Justin,
I have
free-energy = no
in my .mdp file, but I still see this value in g_energy.
It should be absent or always 1 while the values by g_energy are close to 1
but still fluctuating along the trajectory.
So, can you explain me how the value is used by gromacs?
Francesco
2012
2012/5/3 Dommert Florian
> On Thu, 2012-05-03 at 10:48 +0200, francesco oteri wrote:
> > Hello,
> >
> > 2012/5/3 Dommert Florian
> > On Thu, 2012-05-03 at 07:32 +0200, Albert wrote:
> > > hello:
> > >
> > >
- and
> barostat is the most suitable one.
>
> /Flo
>
>
Anyway, I think that there is no strict coupling between temperature and
pressure coupling:
You need to keep the tempaerature fixed around a value and the same for
pressure, so
I guess any combination v-rescale, NHC,
Hi James,
usually I insert by hand a bond in the topology file between the two
atoms and then I minimize.
This bond doesn't cause the generataion of angles and dihedrals, butit
is enough to make the atom closer.
Francesco
Il 28/04/2012 16:08, James Starlight ha scritto:
.. and the
Hi James,
usually people run a minimization using distance restrain on the two atoms
in order to
make them closer.
Then the obtained cnfiguration is used to recalculate the topology.
Francesco
2012/4/28 James Starlight
> Dear Gromacs Users!
>
> I have a model of my protein wich
Hi Ignacio,
actually .cpt contains velocities and, to extract a .gro containing them,
you can try to use editconf.
Francesco
Il giorno 23 aprile 2012 16:45, Ignacio Fernández Galván
ha scritto:
> --- On Mon, 23/4/12, Alex Marshall wrote:
>
> > I'm pretty sure .cpt files don
mbda=0.818048
rest2_8.mdp:init_lambda=0.910347
rest2_9.mdp:init_lambda=1.00
Thank you for help
Francesco
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days.
Francesco
Il giorno 19 aprile 2012 08:32, Anirban Ghosh ha scritto:
> Hi ALL,
>
> When running a membrane protein (say GPCR) in a lipid bilayer (say POPC or
> DPPC etc.) which according to your experience is the most suited
> force-field in GROMACS that best retains the 7TM / sec
Hi,
You have to had LJ parameters in ffnonbonded.itp file in the subfolder
relative to your force-field
Francesco
Il giorno 16 aprile 2012 11:08, Kamalesh Roy ha
scritto:
> CAn any one siggest me how can I run simulation a protein containing Fe
> atom,
> I have changed the iions.it
Hi Marc,
actually I am running NVT REMD so particle density is more or less
constant along differet replicas.
Is there any way to test which term takes more to be carried out?
Francesco
Il 13/04/2012 18:02, Mark Abraham ha scritto:
On 14/04/2012 1:46 AM, francesco oteri wrote:
Dear
6.32679738562
7.21887045416
8.1979219038
9.45466733702
10.9115133233
12.5899111781
15.0987095693
19.5630970337
Of course this problem impacts on overall performances.
My questions are:
1) Is the progressive imbalance expected?
2) Is there any way to alleviate the problem?
Francesco
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t;] writepdb out.pdb
It should work and it should make the work easier!
Francesco
Il giorno 13 aprile 2012 11:38, francesco oteri
ha scritto:
> Hi Lara,
> the simplest way is using vmd.
> Briefly,
> 1) load the pdb file in vmd.
> 2) create a representation using a string like
it to gmx-users-requ...@gromacs.org.
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>
>
>
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Dear Acoot,
the error, I guess, is you assumed the histidines are positive while I
think they are neutral.
Since the His protonation state is hard to identify at ph7, Hystidines
are usually neutral.
Francesco
Il 07/04/2012 09:42, Acoot Brett ha scritto:
Dear All,
I have a protein, the
I understand,
I am planning to run REMD between 300 and 600 K, so I think it is better
equlibrating in NVT ensemble because at high temperature
water evaporates, is it?
Francesco
Il giorno 23 marzo 2012 10:53, Kukol, Andreas ha
scritto:
> Hi Francesco,
>
> It should be the same ens
or only in the NVT?
Thanks in advance, Francesco
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x27;t signal them.
If the phenomena is not yet known, I can give you the data I used to
generate the .top and .tpr.
Francesco
Il giorno 21 marzo 2012 16:18, Mark Abraham ha
scritto:
> On 22/03/2012 1:46 AM, francesco oteri wrote:
>
> Dear gromacs user,
> I noted a strange beh
I noticed that these bonds are no
more present
and only "right" bonds are present.
So, I am wondering why the fake bonds are inserted in topol.top and how
grompp detectes
these bonds.
Francesco
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OK,
but for some AMBER dihedral the same goal has been obtained using an X for
i and l atoms,
like:
X FE SS X 9 0.000.0 4
Why the same approach wasn't used for OPLSAA?
Il giorno 21 marzo 2012 11:35, Justin A. Lemkul ha
scritto:
>
>
> frances
simulations
SI OS1 0.000 3.766 3
SI OH1 0.000 3.766 3
If it describes dihedral definition, how is possible having only two atom
types?
Oteri Francesco
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Il 16/03/2012 01:38, Mark Abraham ha scritto:
On 16/03/2012 6:02 AM, Francesco Oteri wrote:
Dear gromacs users,
I am trying to simulate a protein (containing FeS cluster and a
complex metal active site) using virtual site.
I've to face a problem with LINCS. In particular, if I constrain
n I run MD with virtual site without
all-bonds options.
Thank you,
Francesco
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