From: Brian Radak (bradak_at_anl.gov)
Date: Wed Sep 07 2016 - 09:17:03 CDT
It looks to me like you have an initial transient from your system
equilibrating to a good stationary state - that may or may not be a
problem, or even related to what you are seeing, but it's where I would
start.
There was actually a rather straightforward paper on this recently:
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00784
It was not really applied in the same context, but the general concept
is the same. There might even be sample code associated with it.
HTH,
Brian
On 09/07/2016 01:14 AM, faride badalkhani wrote:
>
> Hi,
>
> With "very good" mean it fluctuate around zero that is a sign of
> getting equilibrated, as I have read in publications. But, the
> autocorrelation function goes down at 20-30 ns. You could find the the
> Rg, autocorrelation of Rg, and RMSD in the following link:
> https://www.dropbox.com/sh/ol53056nvgplpws/AAD_6s60gbntQ8rXK99CBhl_a?dl=0
>
> Regards,
> Farideh
>
>
> On Wed, Sep 7, 2016 at 2:13 AM, Brian Radak <bradak_at_anl.gov
> <mailto:bradak_at_anl.gov>> wrote:
>
> I'm not sure I understand the question. How do you mean "very
> good" here? What "goes down"? Are you referring to the correlation
> function at 20-30 ns? Remember, the observable that goes into a
> correlation function is the time lag, so that you only have one
> observation at the full length of your simulation - the function
> should get progressively noisier as time goes on. I would usually
> only compute the function out to half the simulation length,
> although that is quite arbitrary a time.
>
> A rule of thumb that I have heard (although I could not give the
> exact justification from memory) is that you should simulate out
> to ~1000 times the characteristic time (i.e. twice the integral of
> the correlation function). That is no guarantee on accuracy though.
>
> HTH,
>
> Brian
>
>
> On 09/05/2016 06:03 AM, faride badalkhani wrote:
> Hi,
>
> I have run a simulation for 2 ns in NVT ensemble and for 30 ns in
> NPT ensemble. When I check the autocorrelation function of Rg for
> this system it is very good for the first 20 ns but after that
> (20-30 ns) it goes down. I want to know is there any optimum time
> for a simulation run?
> Should I consider the data for the first 20 ns or continue the
> simulation for more time?
>
> Regards
> Farideh
>
> On Tue, Aug 23, 2016 at 11:58 PM, Brian Radak
> <brian.radak.accts_at_gmail.com <mailto:brian.radak.accts_at_gmail.com>>
> wrote:
>
> On 08/23/2016 02:16 PM, faride badalkhani wrote:
>
>> Hi,
>> I mean did I include all the necessary parameters in the NVT
>> configuration file?
>> As you said I performed a NVT (for 300 ps) then NPT (for 300
>> ps) and then NPT for 20 ns (it is running now) and I have
>> some questions:
>> 1) when I performed NVT simulation water box shape changed to
>> a semi spherical one but after performing NPT for 300 ps it
>> got the cubic shape again. Could you tell me if what happened
>> in NVT should not have happened?
>>
> I could not say. This all depends on your boundary conditions
> and the Boltzmann factor of the initial configuration (is it a
> reasonable structure for these parameters?).
>
>> 2) what is the difference between config files we execute for
>> first NPT (the short one) and the final NPT run? For example,
>> in GROMACS for NVT and NPT we impose some forces on atoms and
>> then for production run we remove all the forces and atoms
>> can move. Is there something similar in NAMD, too?
>>
> That all depends. If you want to include a restraint or
> constraint protocol, that is separate from NpT. Generally
> constraints can be confusing for NpT because the virial must
> be modified - in my opinion restraints are almost always better.
>
>> Your help is really appreciated.
>>
>> Regards,
>> Farideh
>>
>>
>> On Aug 23, 2016 11:29 PM, "Brian Radak"
>> <brian.radak.accts_at_gmail.com
>> <mailto:brian.radak.accts_at_gmail.com>> wrote:
>>
>> I'm not sure I understand the question. How do you mean
>> "very good" here? What "goes down"? Are you referring to
>> the correlation function at 20-30 ns? Remember, the
>> observable that goes into a correlation function is the
>> time lag, so that you only have one observation at the
>> full length of your simulation - the function should get
>> progressively noisier as time goes on. I would usually
>> only compute the function out to half the simulation
>> length, although that is quite arbitrary a time.
>>
>> A rule of thumb that I have heard (although I could not
>> give the exact justification from memory) is that you
>> should simulate out to ~1000 times the characteristic
>> time (i.e. twice the integral of the correlation
>> function). That is no guarantee on accuracy though.
>>
>> HTH,
>>
>> Brian
>>
>>
>> On 09/05/2016 06:03 AM, faride badalkhani wrote:
>>> Hi,
>>>
>>> I have run a simulation for 2 ns in NVT ensemble and for
>>> 30 ns in NPT ensemble. When I check the autocorrelation
>>> function of Rg for this system it is very good for the
>>> first 20 ns but after that (20-30 ns) it goes down. I
>>> want to know is there any optimum time for a simulation run?
>>> Should I consider the data for the first 20 ns or
>>> continue the simulation for more time?
>>>
>>> Regards
>>> Farideh
>>>
>>> On Tue, Aug 23, 2016 at 11:58 PM, Brian Radak
>>> <brian.radak.accts_at_gmail.com
>>> <mailto:brian.radak.accts_at_gmail.com>> wrote:
>>>
>>> On 08/23/2016 02:16 PM, faride badalkhani wrote:
>>>
>>>> Hi,
>>>> I mean did I include all the necessary parameters
>>>> in the NVT configuration file?
>>>> As you said I performed a NVT (for 300 ps) then NPT
>>>> (for 300 ps) and then NPT for 20 ns (it is running
>>>> now) and I have some questions:
>>>> 1) when I performed NVT simulation water box shape
>>>> changed to a semi spherical one but after
>>>> performing NPT for 300 ps it got the cubic shape
>>>> again. Could you tell me if what happened in NVT
>>>> should not have happened?
>>>>
>>> I could not say. This all depends on your boundary
>>> conditions and the Boltzmann factor of the initial
>>> configuration (is it a reasonable structure for
>>> these parameters?).
>>>
>>>> 2) what is the difference between config files we
>>>> execute for first NPT (the short one) and the final
>>>> NPT run? For example, in GROMACS for NVT and NPT we
>>>> impose some forces on atoms and then for production
>>>> run we remove all the forces and atoms can move. Is
>>>> there something similar in NAMD, too?
>>>>
>>> That all depends. If you want to include a restraint
>>> or constraint protocol, that is separate from NpT.
>>> Generally constraints can be confusing for NpT
>>> because the virial must be modified - in my opinion
>>> restraints are almost always better.
>>>
>>>> Your help is really appreciated.
>>>>
>>>> Regards,
>>>> Farideh
>>>>
>>>>
>>>> On Aug 23, 2016 11:29 PM, "Brian Radak"
>>>> <brian.radak.accts_at_gmail.com
>>>> <mailto:brian.radak.accts_at_gmail.com>> wrote:
>>>>
>>>> How do you mean "correct"? Does the file
>>>> execute successfully? It can be very useful to
>>>> try this and then read the INFO header lines.
>>>>
>>>> NpT generally requires /more/ options than NVT.
>>>> So long as you set "langevin on" (or some other
>>>> proper thermostat) and do not set
>>>> "langevinPiston on", you should get NVT results.
>>>>
>>>>
>>>> On 08/22/2016 07:34 AM, faride badalkhani wrote:
>>>>> Dear NAMD users,
>>>>>
>>>>> I want to perform a sequence of equilibration
>>>>> at NVT, then NPT, and then production at NPT.
>>>>> I have some questions:
>>>>> 1- I have never performed NVT simulations
>>>>> before, so could you tell me if the following
>>>>> configuration file is correct?
>>>>>
>>>>> #############################################################
>>>>> ## JOB DESCRIPTION ##
>>>>> #############################################################
>>>>>
>>>>> # Minimization and Equilibration of
>>>>> # G5 OH terminated dendrimer in a Water Box
>>>>> # NVT ensemble
>>>>>
>>>>>
>>>>> #############################################################
>>>>> ## ADJUSTABLE PARAMETERS ##
>>>>> #############################################################
>>>>>
>>>>> structure ./OH-OH/input/OH_wb.psf
>>>>> coordinates ./OH-OH/input/OH_wb.pdb
>>>>>
>>>>> set temperature 300
>>>>> set outputname ./OH-OH/output/OH_eq
>>>>>
>>>>> firsttimestep 0
>>>>>
>>>>>
>>>>> #############################################################
>>>>> ## SIMULATION PARAMETERS ##
>>>>> #############################################################
>>>>>
>>>>> # Input
>>>>> paraTypeCharmm on
>>>>> parameters ./OH-OH/input/par_all36_OH.prm
>>>>> temperature $temperature
>>>>>
>>>>>
>>>>> # Force-Field Parameters
>>>>> exclude scaled1-4
>>>>> 1-4scaling 1.0
>>>>> cutoff 12.0
>>>>> switching on
>>>>> switchdist 10.0
>>>>> pairlistdist 14.0
>>>>>
>>>>>
>>>>> # Integrator Parameters
>>>>> timestep 1.0 ;# 1 fs/step
>>>>> rigidBonds water ;# needed for 1 fs
>>>>> steps
>>>>> nonbondedFreq 1
>>>>> fullElectFrequency 2
>>>>> stepspercycle 10
>>>>>
>>>>>
>>>>> # Constant Temperature Control
>>>>> langevin on ;# do langevin dynamics
>>>>> langevinDamping 5 ;# damping
>>>>> coefficient (gamma) of 5/ps
>>>>> langevinTemp $temperature
>>>>> langevinHydrogen off ;# don't couple
>>>>> langevin bath to hydrogens
>>>>>
>>>>>
>>>>> # Periodic Boundary Conditions
>>>>> cellBasisVector1 73.5 0.0 0.0
>>>>> cellBasisVector2 0.0 86.5 0.0
>>>>> cellBasisVector3 0.0 0.0 88.4
>>>>> cellOrigin -12.7 -12.5 -26.3
>>>>>
>>>>> wrapAll on
>>>>>
>>>>>
>>>>> # PME (for full-system periodic electrostatics)
>>>>> PME yes
>>>>>
>>>>>
>>>>> # let NAMD determine grid
>>>>> PMEGridSpacing 1.0
>>>>>
>>>>>
>>>>> useGroupPressure yes ;# needed for rigidBonds
>>>>> useFlexibleCell no
>>>>> useConstantArea no
>>>>>
>>>>>
>>>>> # Output
>>>>> outputName $outputname
>>>>>
>>>>>
>>>>> restartfreq 5000 ;# 5000 steps =
>>>>> every 5.0 ps
>>>>> dcdfreq 5000
>>>>> xstFreq 5000
>>>>> outputEnergies 5000
>>>>> outputPressure 5000
>>>>>
>>>>>
>>>>> #############################################################
>>>>> ## EXTRA PARAMETERS ##
>>>>> #############################################################
>>>>>
>>>>>
>>>>> #############################################################
>>>>> ## EXECUTION SCRIPT ##
>>>>> #############################################################
>>>>>
>>>>> # Minimization
>>>>> minimize 20000
>>>>> reinitvels $temperature
>>>>>
>>>>> run 300000 ;# 300 ps
>>>>>
>>>>>
>>>>> 2- It would be necessary to set "rigidBonds
>>>>> water " when time step is 1 fs?
>>>>>
>>>>> 3- How many time steps are standard values for
>>>>> the first NVT and NPT simulations? (for
>>>>> example in Gromacs it is recommended to run
>>>>> NVT and NPT for 300 ps if someone wants to run
>>>>> the priduction run for 30 ns).
>>>>>
>>>>> Regards,
>>>>> Farideh
>>>>>
>>>>> On Thu, Aug 18, 2016 at 9:07 PM, Brian Radak
>>>>> <bradak_at_anl.gov <mailto:bradak_at_anl.gov>> wrote:
>>>>>
>>>>> I would think the standard sequence is
>>>>> equilibrate at NpT, then NVT, and then
>>>>> production at NVT. Some people do things
>>>>> differently, and that's fine. There's
>>>>> nothing wrong with that - it just might be
>>>>> a bit slower (you could even check this
>>>>> during equilibration). It's up to you.
>>>>>
>>>>> Restarting probably shouldn't affect
>>>>> results. It might if you were trying to
>>>>> get very precise Newtonian dynamics, but
>>>>> there are plenty of other concerns in that
>>>>> case also.
>>>>>
>>>>>
>>>>> On 08/18/2016 11:31 AM, faride badalkhani
>>>>> wrote:
>>>>>>
>>>>>> And I have one more questions! Could you
>>>>>> tell me if the restarting the simulations
>>>>>> every 5 ns affects the results or not?
>>>>>>
>>>>>> Regards,
>>>>>> Farideh
>>>>>>
>>>>>>
>>>>>> On Aug 18, 2016 8:57 PM, "faride
>>>>>> badalkhani" <farideh.khamseh_at_gmail.com
>>>>>> <mailto:farideh.khamseh_at_gmail.com>> wrote:
>>>>>>
>>>>>> So, do you think it is more
>>>>>> reasonable to perform minimization
>>>>>> and then NVT simulation for a few
>>>>>> time steps before production run?
>>>>>>
>>>>>> Regards,
>>>>>> Farideh
>>>>>>
>>>>>>
>>>>>> On Aug 18, 2016 8:50 PM, "Brian
>>>>>> Radak" <bradak_at_anl.gov
>>>>>> <mailto:bradak_at_anl.gov>> wrote:
>>>>>>
>>>>>> After equilibration to a desired
>>>>>> density, pressure control is
>>>>>> usually just an added cost (maybe
>>>>>> 5-10%?) with not much value. I
>>>>>> usually do everything at NVT. For
>>>>>> equilibration at the force field
>>>>>> density, these are usually
>>>>>> indistinguishable (unless you
>>>>>> want temperature or pressure
>>>>>> dependent properties).
>>>>>>
>>>>>> On 08/18/2016 11:16 AM, faride
>>>>>> badalkhani wrote:
>>>>>>>
>>>>>>> Usually, the autocorrelation
>>>>>>> function of Rg is used to find
>>>>>>> if the structure is well
>>>>>>> equilibrated or not, and to find
>>>>>>> relaxation time for them.
>>>>>>> What do you mean with "It's also
>>>>>>> not common to use pressure
>>>>>>> control for these kinds of
>>>>>>> calculations"? Which method do
>>>>>>> you suggest for perfotming
>>>>>>> simulations?
>>>>>>>
>>>>>>> Regards,
>>>>>>> Farideh
>>>>>>>
>>>>>>>
>>>>>>> On Aug 18, 2016 8:30 PM, "Brian
>>>>>>> Radak" <bradak_at_anl.gov
>>>>>>> <mailto:bradak_at_anl.gov>> wrote:
>>>>>>>
>>>>>>> I've not used either of
>>>>>>> "measure rgyr" or
>>>>>>> "g_analyze", so I can only
>>>>>>> assume they are correctly
>>>>>>> implemented.
>>>>>>>
>>>>>>> I have pretty significant
>>>>>>> reservations about including
>>>>>>> your equilibration
>>>>>>> components in the
>>>>>>> calculation. It's also not
>>>>>>> common to use pressure
>>>>>>> control for these kinds of
>>>>>>> calculations, but I don't
>>>>>>> have a specific reason as to
>>>>>>> why that's bad other than
>>>>>>> that it changes the physical
>>>>>>> meaning of the result (I
>>>>>>> don't know what you want
>>>>>>> C(t) for, I assume this is
>>>>>>> not a problem).
>>>>>>>
>>>>>>> My guess is that you just
>>>>>>> have very poor statistics
>>>>>>> due to a long characteristic
>>>>>>> time. This is not unexpected
>>>>>>> for a (presumably large)
>>>>>>> system like a dendrimer.
>>>>>>>
>>>>>>> Cheers,
>>>>>>>
>>>>>>> Brian
>>>>>>>
>>>>>>>
>>>>>>> On 08/18/2016 10:31 AM,
>>>>>>> faride badalkhani wrote:
>>>>>>>> This system is a Dendrimer,
>>>>>>>> which is a hyperbranched
>>>>>>>> polymer. I used the
>>>>>>>> following script to
>>>>>>>> calculate the radius of
>>>>>>>> gyration:
>>>>>>>>
>>>>>>>> set outfile [open rg.dat w]
>>>>>>>> set mol [molinfo top]
>>>>>>>> set sel [atomselect top
>>>>>>>> "all not waters"]
>>>>>>>> set frames [molinfo $mol
>>>>>>>> get numframes]
>>>>>>>> for {set i 0} {$i <
>>>>>>>> $frames} {incr i} {
>>>>>>>> $sel frame $i
>>>>>>>> $sel update
>>>>>>>> puts $outfile "$i [measure
>>>>>>>> rgyr $sel]"
>>>>>>>> }
>>>>>>>> close $outfile
>>>>>>>> $sel delete
>>>>>>>>
>>>>>>>> For calculating the C(t) I
>>>>>>>> used the g_analyze in
>>>>>>>> gromacs and the Rg computed
>>>>>>>> using the above script. for
>>>>>>>> plotting the data I used
>>>>>>>> the whole simulation time
>>>>>>>> (40 ns). I loaded all the
>>>>>>>> trajectory files in VMD and
>>>>>>>> then calculated the Rg.
>>>>>>>>
>>>>>>>> Regards,
>>>>>>>> Farideh
>>>>>>>>
>>>>>>>> On Thu, Aug 18, 2016 at
>>>>>>>> 7:51 PM, Brian Radak
>>>>>>>> <bradak_at_anl.gov
>>>>>>>> <mailto:bradak_at_anl.gov>> wrote:
>>>>>>>>
>>>>>>>> What system is this?
>>>>>>>> How did you compute Rg
>>>>>>>> and C(t)? Which parts
>>>>>>>> of the trajectory were
>>>>>>>> used?
>>>>>>>>
>>>>>>>> Correlation functions
>>>>>>>> can be very slow to
>>>>>>>> converge, 5 ns might
>>>>>>>> not be enough.
>>>>>>>>
>>>>>>>>
>>>>>>>> On 08/18/2016 10:16 AM,
>>>>>>>> faride badalkhani wrote:
>>>>>>>>> Thank you for your
>>>>>>>>> answer and time. At
>>>>>>>>> first I performed
>>>>>>>>> minimization for 20 ps
>>>>>>>>> and then NPT
>>>>>>>>> simulation for 10 ns.
>>>>>>>>> After that, I
>>>>>>>>> restarted the
>>>>>>>>> simulation for 5 more
>>>>>>>>> ns and continued
>>>>>>>>> simulation in 5 ns
>>>>>>>>> steps till 40 ns. I
>>>>>>>>> did not get any error
>>>>>>>>> during the
>>>>>>>>> simulations, but the
>>>>>>>>> autocorrelation
>>>>>>>>> function does not
>>>>>>>>> fluctuate around zero.
>>>>>>>>> I have shared the Rg,
>>>>>>>>> RMSD, and C(t) ans
>>>>>>>>> also .top, .par,
>>>>>>>>> .conf, .pdb, and the
>>>>>>>>> .log file for the
>>>>>>>>> first 10 ns in the
>>>>>>>>> link below:
>>>>>>>>>
>>>>>>>>> https://www.dropbox.com/sh/mcnkxt9pefnqgrz/AADRRw4-dJEEx0SBlU2Fuekma?dl=0
>>>>>>>>> <https://www.dropbox.com/sh/mcnkxt9pefnqgrz/AADRRw4-dJEEx0SBlU2Fuekma?dl=0>
>>>>>>>>>
>>>>>>>>> p.s. Bond distances,
>>>>>>>>> angles, dihedrals and
>>>>>>>>> impropers were taken
>>>>>>>>> form CHARMM GENERAL
>>>>>>>>> FORCE FIELD and the
>>>>>>>>> charges were assigned
>>>>>>>>> using CGen FF on
>>>>>>>>> paramchem.
>>>>>>>>>
>>>>>>>>> Thank you so much for
>>>>>>>>> your help!
>>>>>>>>> Regards,
>>>>>>>>> Farideh
>>>>>>>>>
>>>>>>>>> On Thu, Aug 18, 2016
>>>>>>>>> at 7:17 PM, Brian
>>>>>>>>> Radak <bradak_at_anl.gov
>>>>>>>>> <mailto:bradak_at_anl.gov>>
>>>>>>>>> wrote:
>>>>>>>>>
>>>>>>>>> You either made a
>>>>>>>>> mistake in your
>>>>>>>>> calculation or
>>>>>>>>> else your
>>>>>>>>> statistics are
>>>>>>>>> bad. Some details
>>>>>>>>> might help
>>>>>>>>> distinguish which
>>>>>>>>> of those is the case.
>>>>>>>>>
>>>>>>>>> HTH,
>>>>>>>>> Brian
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> On 08/18/2016
>>>>>>>>> 04:21 AM, faride
>>>>>>>>> badalkhani wrote:
>>>>>>>>>
>>>>>>>>> Dear NAMD users,
>>>>>>>>>
>>>>>>>>> I have plotted
>>>>>>>>> the
>>>>>>>>> autocorrelation
>>>>>>>>> function of
>>>>>>>>> radius of
>>>>>>>>> gyration as a
>>>>>>>>> function of
>>>>>>>>> time to
>>>>>>>>> investigate
>>>>>>>>> the
>>>>>>>>> equilibration
>>>>>>>>> of a system of
>>>>>>>>> hyperbranched
>>>>>>>>> polymer.
>>>>>>>>> However, the
>>>>>>>>> plot goes down
>>>>>>>>> and does not
>>>>>>>>> fluctuate
>>>>>>>>> around zero.
>>>>>>>>>
>>>>>>>>> Could anybody
>>>>>>>>> tell me what
>>>>>>>>> is the reason
>>>>>>>>> and what
>>>>>>>>> should I do?
>>>>>>>>> Any help will
>>>>>>>>> be appreciated.
>>>>>>>>>
>>>>>>>>> Regards,
>>>>>>>>> Farideh
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> --
>>>>>>>>> Brian Radak
>>>>>>>>> Postdoctoral Appointee
>>>>>>>>> Leadership
>>>>>>>>> Computing Facility
>>>>>>>>> Argonne National
>>>>>>>>> Laboratory
>>>>>>>>>
>>>>>>>>> 9700 South Cass
>>>>>>>>> Avenue, Bldg. 240
>>>>>>>>> Argonne, IL 60439-4854
>>>>>>>>> (630) 252-8643
>>>>>>>>> brian.radak_at_anl.gov
>>>>>>>>> <mailto:brian.radak_at_anl.gov>
>>>>>>>>>
>>>>>>>>>
>>>>>>>>
>>>>>>>> --
>>>>>>>> Brian Radak
>>>>>>>> Postdoctoral Appointee
>>>>>>>> Leadership Computing
>>>>>>>> Facility
>>>>>>>> Argonne National Laboratory
>>>>>>>>
>>>>>>>> 9700 South Cass Avenue,
>>>>>>>> Bldg. 240
>>>>>>>> Argonne, IL 60439-4854
>>>>>>>> (630) 252-8643
>>>>>>>> brian.radak_at_anl.gov
>>>>>>>> <mailto:brian.radak_at_anl.gov>
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>
>>>>>>> --
>>>>>>> Brian Radak
>>>>>>> Postdoctoral Appointee
>>>>>>> Leadership Computing Facility
>>>>>>> Argonne National Laboratory
>>>>>>>
>>>>>>> 9700 South Cass Avenue,
>>>>>>> Bldg. 240
>>>>>>> Argonne, IL 60439-4854
>>>>>>> (630) 252-8643
>>>>>>> brian.radak_at_anl.gov
>>>>>>> <mailto:brian.radak_at_anl.gov>
>>>>>>>
>>>>>>
>>>>>> --
>>>>>> Brian Radak
>>>>>> Postdoctoral Appointee
>>>>>> Leadership Computing Facility
>>>>>> Argonne National Laboratory
>>>>>>
>>>>>> 9700 South Cass Avenue, Bldg. 240
>>>>>> Argonne, IL 60439-4854
>>>>>> (630) 252-8643
>>>>>> brian.radak_at_anl.gov
>>>>>> <mailto:brian.radak_at_anl.gov>
>>>>>>
>>>>>
>>>>> --
>>>>> Brian Radak
>>>>> Postdoctoral Appointee
>>>>> Leadership Computing Facility
>>>>> Argonne National Laboratory
>>>>>
>>>>> 9700 South Cass Avenue, Bldg. 240
>>>>> Argonne, IL 60439-4854
>>>>> (630) 252-8643
>>>>> brian.radak_at_anl.gov
>>>>> <mailto:brian.radak_at_anl.gov>
>>>>>
>>>>>
>>>>
>>>> --
>>>> Brian Radak
>>>> Postdoctoral Scholar
>>>> Gordon Center for Integrative Science, W323A
>>>> Department of Biochemistry & Molecular Biology
>>>> University of Chicago
>>>> 929 E. 57th St.
>>>> Chicago, IL 60637-1454
>>>> Tel: 773/834-2812
>>>> email: radak_at_uchicago.edu
>>>> <mailto:radak_at_uchicago.edu>
>>>>
>>>
>>> --
>>> Brian Radak
>>> Postdoctoral Scholar
>>> Gordon Center for Integrative Science, W323A
>>> Department of Biochemistry & Molecular Biology
>>> University of Chicago
>>> 929 E. 57th St.
>>> Chicago, IL 60637-1454
>>> Tel: 773/834-2812
>>> email: radak_at_uchicago.edu <mailto:radak_at_uchicago.edu>
>>>
>>>
>>
>> --
>> Brian Radak
>> Postdoctoral Appointee
>> Leadership Computing Facility
>> Argonne National Laboratory
>>
>> 9700 South Cass Avenue, Bldg. 240
>> Argonne, IL 60439-4854
>> (630) 252-8643
>> brian.radak_at_anl.gov <mailto:brian.radak_at_anl.gov>
>>
-- Brian Radak Postdoctoral Appointee Leadership Computing Facility Argonne National Laboratory 9700 South Cass Avenue, Bldg. 240 Argonne, IL 60439-4854 (630) 252-8643 brian.radak_at_anl.gov
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