[gmx-users] Fw: wrong number of control atomes in hdb
Mehreen Jan
mehreen_jan1990 at yahoo.com
Tue Feb 9 10:47:25 CET 2016
--- On Tue, 9/2/16, Mehreen Jan <mehreen_jan1990 at yahoo.com> wrote:
> From: Mehreen Jan <mehreen_jan1990 at yahoo.com>
> Subject: wrong number of control atomes in hdb
> To: "Mehreen Jan" <mehreen_jan1990 at yahoo.com>
> Received: Tuesday, 9 February, 2016, 2:44 PM
>
> --------------------------------------------
> On Tue, 9/2/16, Mehreen Jan <mehreen_jan1990 at yahoo.com>
> wrote:
>
> Subject: Re: gromacs.org_gmx-users Digest, Vol 142, Issue
> 42
> To: gromacs.org_gmx-users at maillist.sys.kth.se
> Received: Tuesday, 9 February, 2016, 2:43 PM
>
> Subject: Fw: wrong number of control
> atomes in
> > hdb
> > >
>
>
> > > > > respected sir!
> > > > > thank you for advise
> > > > >
> > > > > thank you sir for advise i just copy
> folder
> > 43A1p
> > > and
> > > > past
> > > > > in top file and in GMXLIB and it work
> error
> > is
> > > solved
> > > > know
> > > > > after running the command:
> > > > > pdb2gmx -f protein.top -o
> protein.gro
> > > > > select the forcefield 43A1p the
> following
> > error
> > > is
> > > > occurs
> > > > > i google it but i can't get it exactly
> and i
> > read
> > > > manual but
> > > > > difficult to understand because of
> no
> > experience
> > > .
> > > > > respected sir kiendle find the
> attachment .
> > > > >
> > > > >
> > > > > error in hdb file
> > ./gromacs43A1p/aminoacid.hdb:
> > > > >
> > > > > wrong number of control atoms (2 iso3)
> on
> > line:
> > > > > 2 3 N -C -CA
> --------------------------------------------
> On Tue, 9/2/16, gromacs.org_gmx-users-request at maillist.sys.kth.se
> <gromacs.org_gmx-users-request at maillist.sys.kth.se>
> wrote:
>
> Subject: gromacs.org_gmx-users Digest, Vol 142, Issue
> 42
> To: gromacs.org_gmx-users at maillist.sys.kth.se
> Received: Tuesday, 9 February, 2016, 1:20 PM
>
> Send gromacs.org_gmx-users mailing
> list submissions to
> gromacs.org_gmx-users at maillist.sys.kth.se
>
> To subscribe or unsubscribe via the World Wide Web,
> visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users
> or, via email, send a message with subject or body
> 'help'
> to
> gromacs.org_gmx-users-request at maillist.sys.kth.se
>
> You can reach the person managing the list at
> gromacs.org_gmx-users-owner at maillist.sys.kth.se
>
> When replying, please edit your Subject line so it is
> more
> specific
> than "Re: Contents of gromacs.org_gmx-users
> digest..."
>
>
> Today's Topics:
>
> 1. Different results for same protein's
> simulation in 4.6.5 and
> 5.0.4 (SAPNA BORAH)
> 2. Re: Different results for same
> protein's simulation in 4.6.5
> and 5.0.4 (Mark Abraham)
> 3. Re: creating representative structures
> (Mark Abraham)
> 4. Re: pp/pme ratio differences between
> gromacs 5.0.x and 5.1.x
> (Mark Abraham)
> 5. Re: Fwd: FW: PME settings in free
> energy calculations
> (Mark Abraham)
>
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 9 Feb 2016 12:52:41 +0530
> From: SAPNA BORAH <sapnauser365 at gmail.com>
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Different results for same
> protein's
> simulation
> in 4.6.5 and 5.0.4
> Message-ID:
> <CAEL2Jf7tNT94MnMbW3h6YnsKL63tC0+xeZQhMFnre7WVpngVCQ at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> Dear all,
>
> I have tried running the same protein in the two
> versions
> of
> gromacs 4.6.5
> and 5.0.4. Now, both the runs are producing entirely
> different results.
>
> The results till equilibration are same.
>
> After the run however, there is a total change in
> the
> production results. I
> have used the same mdp files.
>
> I have rerun the systems and they still produce
> similar
> results in the same
> version.
>
> The protein structure is a modelled one.
>
>
> Thanks in advance.
> Sapna.
>
> Sapna Mayuri Borah
> c/o Dr. A. N. Jha
> Research student
> Tezpur University,
> India
>
>
> ------------------------------
>
> Message: 2
> Date: Tue, 09 Feb 2016 07:37:54 +0000
> From: Mark Abraham <mark.j.abraham at gmail.com>
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Different results for same
> protein's
> simulation in 4.6.5 and 5.0.4
> Message-ID:
>
> <CAMNuMARf1tJD+thVQvoSuN9SPkYhW06Oo2w6=bbFh6UdvFsyYw at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> Hi,
>
> This is quite normal.
>
> http://www.gromacs.org/Documentation/Terminology/Reproducibility.
> You
> should see a similar range of variation in the
> trajectories
> produced in the
> two versions that are incompletely sampling the same
> ensemble, but one can
> say very little about two single observed
> trajectories
> sampled from them.
>
> Mark
>
> On Tue, Feb 9, 2016 at 8:23 AM SAPNA BORAH <sapnauser365 at gmail.com>
> wrote:
>
> > Dear all,
> >
> > I have tried running the same protein in the
> two
> versions of gromacs 4.6.5
> > and 5.0.4. Now, both the runs are producing
> entirely
> different results.
> >
> > The results till equilibration are same.
> >
> > After the run however, there is a total change
> in the
> production results. I
> > have used the same mdp files.
> >
> > I have rerun the systems and they still produce
> similar
> results in the same
> > version.
> >
> > The protein structure is a modelled one.
> >
> >
> > Thanks in advance.
> > Sapna.
> >
> > Sapna Mayuri Borah
> > c/o Dr. A. N. Jha
> > Research student
> > Tezpur University,
> > India
> > --
> > Gromacs Users mailing list
> >
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List
> before
> > posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users
> or
> > send a mail to gmx-users-request at gromacs.org.
> >
>
>
> ------------------------------
>
> Message: 3
> Date: Tue, 09 Feb 2016 07:46:31 +0000
> From: Mark Abraham <mark.j.abraham at gmail.com>
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] creating representative
> structures
> Message-ID:
> <CAMNuMAQgBnhazSinyeDzpLdwEZDuNSbDmZ77bLJhO5qkt7w06g at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> Hi,
>
> On Mon, Feb 8, 2016 at 6:24 PM Shyno Mathew <sm3334 at columbia.edu>
> wrote:
>
> > Dear all,
> >
> >
> > I have few questions regarding creating
> representative
> structures. For
> > simplicity, let?s say I have a trajectory of 5
> frames:
> >
> > 1. g_rmsf: After reading
> previous posts, here is what I understood.
> > The average structures calculated using g_rmsf
> (by
> specifying ?ox) is
> > literally the average of x, y, z co-ordinates of
> each
> atom over all the 5
> > frames in my case. Energy minimizing this
> averaged
> structure might give a
> > meaningful structure?
> >
>
> It'll give a structure that conforms to chemical
> expectations, but the
> "meaning" of any plausible candidate for an
> "average"
> structure is doubtful
> at best. If there is a group of microstates that
> share
> structural
> similarity, it does not follow that RMSD will
> identify it,
> nor that
> averaging of coordinates will produce a meaningful
> average.
> What is the RMS
> average position of a set of balls being juggled?
>
>
> > 2. g_cluster: Here I am
> using the gromos method. I read the reference
> > paper (Daura et al.). Using gromos method and by
> just
> specifying ?cl (not
> > ?av) I get the middle structures for each
> cluster.
> Let?s say I get 2
> > clusters using rmsd 0.16. Now the
> representative
> structures of these two
> > clusters (obtained in the out.pdb) should
> exactly
> correspond to two frames
> > in my original trajectory (the one with 5
> frames)?
> >
>
> I don't know, but you should try it and see. Make a
> trajectory of a water
> molecule as PDB with a few frames and play with
> editing
> the
> coordinates by
> hand and passing them to g_cluster until you are
> happy you
> understand how
> it works.
>
>
> > 3. My final question is
> regarding how exactly g_cluster works, here
> > is what I understand from Daura et al.
> >
> > If I use g_cluster with gromos method, the code
> will
> look for neighbors of
> > each frame within specified cutoff.
> >
> > Assume the first time the code finds the
> following:
> >
> > frame 0 has two neighbors: frames 2,3 within
> cutoff
> >
> > frame 1 has three neighbors: frames 2, 3, 4
> within
> cutoff
> >
> > frame 2 has four neighbors: frames 0, 1, 3, 4
> within
> cutoff
> >
> > frame 3 has three neighbors: frames 0,1, 2
> within
> cutoff
> >
> > frame 4 has two neighbors: frames 1,2 within
> cutoff
> >
> >
> >
> > Since frame 2 has the highest number of
> neighbors,
> it's
> considered the
> > center cluster and this frame along with
> neighbors
> are
> removed. The same
> > calculation is performed on the remaining frames
> if I
> had more frames.
> >
>
> No idea, but again try it and see.
>
> Mark
>
>
> > Thanks in advance for your help,
> >
> > Sincerely,
> >
> > Shyno
> >
> > --
> > Shyno Mathew
> > PhD Candidate
> > Department of Chemical Engineering
> > Graduate Assistant
> > Office of Graduate Student Affairs
> > The Fu Foundation School Of Engineering and
> Applied
> Science
> > Columbia University
> > --
> > Gromacs Users mailing list
> >
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List
> before
> > posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users
> or
> > send a mail to gmx-users-request at gromacs.org.
>
>
> ------------------------------
>
> Message: 4
> Date: Tue, 09 Feb 2016 07:59:18 +0000
> From: Mark Abraham <mark.j.abraham at gmail.com>
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] pp/pme ratio differences
> between
> gromacs
> 5.0.x and 5.1.x
> Message-ID:
> <CAMNuMAReBaEYCG6fok-3MG5w0p4NUWats93xQvY6ge3ngPpNhw at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> Hi,
>
> On Sun, Feb 7, 2016 at 8:00 PM Johannes Wagner <johannes.wagner at h-its.org>
> wrote:
>
> > hey guys,
> > came across an issue with pp/pme ratio
> difference
> from
> 5.0 to 5.1. For a
> > system running on 2 nodes with a pp/pme ratio
> of
> 80:16
> on 5.0, the same
> > thing starts with 72:24 on gromacs 5.1. The 5.1
> run
> has
> a much higher load
> > imbalance and is hence slower. Are there known
> changes
> from 5.0 to 5.1 in
> > the pp/pme ratio that cause this?
> >
>
> Yes and no. Even on only two nodes, your observations
> can
> be
> affected by
> network congestion, so I would investigate whether
> you can
> reproduce the
> observations. The changes that I identified that had
> the
> capacity to change
> performance are noted at
>
> http://manual.gromacs.org/documentation/5.1/ReleaseNotes/performance.html.
> For example, if you're using LINCS then the SIMD
> improvements there affect
> only the PP ranks so it might seem to the auto-tuner
> that
> it's more
> efficient to use fewer PP ranks. Then later some kind
> of
> load imbalance has
> a stronger effect. The interactions of DD DLB and
> PME
> tuning
> are complex,
> and we can't rule out that there's a problem that we
> should
> fix. But we
> can't say much without being able to compare some
> (reproducible) log files.
>
> Mark
>
> cheers, johannes
> >
> > --
> > Gromacs Users mailing list
> >
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List
> before
> > posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users
> or
> > send a mail to gmx-users-request at gromacs.org.
> >
>
>
> ------------------------------
>
> Message: 5
> Date: Tue, 09 Feb 2016 08:20:17 +0000
> From: Mark Abraham <mark.j.abraham at gmail.com>
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Fwd: FW: PME settings in
> free
> energy
> calculations
> Message-ID:
> <CAMNuMAQ9oJbDrAuW9danqaXXmhTNw=zsJXZ9S-tDw9WaRsrsgg at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> Hi,
>
> On Fri, Feb 5, 2016 at 1:32 PM Dries Van Rompaey
> <dries.vanrompaey at gmail.com>
> wrote:
>
> > Hi,
> >
> > The corresponding mdp output section is:
> >
> > ; OPTIONS FOR ELECTROSTATICS AND VDW
> > ; Method for doing electrostatics
> > coulombtype
> = PME
> > coulomb-modifier
> = Potential-shift-Verlet
> > rcoulomb-switch = 0
> > rcoulomb
> = 1.0
> > ; Relative dielectric constant for the medium
> and the
> reaction field
> > epsilon-r
> = 1
> > epsilon-rf
> = 0
> > ; Method for doing Van der Waals
> > vdwtype
> = cutoff
> > vdw-modifier
> = Potential-switch
> > ; cut-off lengths
> > rvdw-switch
> = 0.9
> > rvdw
> = 1.0
> > ; Apply long range dispersion corrections for
> Energy
> and Pressure
> > DispCorr
> = EnerPres
> > ; Extension of the potential lookup tables
> beyond the
> cut-off
> > table-extension = 1
> > ; Separate tables between energy group pairs
> > energygrp-table =
> > ; Spacing for the PME/PPPM FFT grid
> > fourierspacing
> = 0.08
> > ; FFT grid size, when a value is 0
> fourierspacing
> will
> be used
> > fourier-nx
> = 0
> > fourier-ny
> = 0
> > fourier-nz
> = 0
> > ; EWALD/PME/PPPM parameters
> > pme_order
> = 6
> > ewald_rtol
> = 1e-06
> > ewald-rtol-lj
> = 0.001
> > lj-pme-comb-rule
> = Geometric
> > ewald-geometry
> = 3d
> > epsilon_surface = 0
>
>
> That all seems reasonable.
>
>
> > I evaluated the energy with:
> >
> > Verlet - settings above (with standard
> verlet-buffer-tolerance)
> > @ s0 legend "Coulomb-14"
> > @ s1 legend "Coulomb (SR)"
> > @ s2 legend "Coul. recip."
> > 0.000000
> -2221.295898 -546205.250000 9271.518555
> > Total - 539155.0273
> >
> > Verlet - settings above - with
> verlet-buffer-tolerance
> -1
> > 0.000000
> -2221.295898 -546205.250000 9271.516602
> > Total -539155.029296
> >
>
> That kind of agreement is expected, but perhaps
> might
> agree
> exactly if you
> were following
> http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy
>
> Group - settings above
> > @ s0 legend "Coulomb-14"
> > @ s1 legend "Coulomb (SR)"
> > @ s2 legend "Coul. recip."
> > 0.000000
> -2221.296387 -487993.593750 -48931.437500
> > Total -539146.3276
> >
>
> The difference in those components is expected - in
> PME
> you
> have to avoid
> counting contributions in the long-range part from
> pairs
> that are excluded
> e.g. from the bonded topology. The two schemes handle
> this
> in different
> places. Their sum should match (within the limits of
> floating-point
> arithmetic), and a relative error under 1e-5 for
> summing a
> few million
> numbers is acceptable for judging the equivalence of
> the
> implementations.
>
> Verlet - 3 nm cutoffs, 2.9 vdwswitch,
> coulomb-modifier
> none
> > @ s0 legend "Coulomb-14"
> > @ s1 legend "Coulomb (SR)"
> > 0.000000
> -2221.295898 -774817.875000
> > Total -777039.1709
> >
> >
> > Group - 3 nm cutoffs, 2.9 vdwswitch,
> coulomb-modifier
> none
> > @ s0 legend "Coulomb-14"
> > @ s1 legend "Coulomb (SR)"
> > 0.000000
> -2221.296387 -553398.125000
> > Total -555619.4214
> >
>
> That ought to agree much better, but It's hard to
> speculate
> on where the
> problem lies without seeing log files. Please upload
> some
> to
> a file sharing
> service and post the links here (list doesn't take
> attachments)
>
> Mark
>
>
> > Thanks,
> >
> > Dries
> >
> > On 4 February 2016 at 14:48, Michael Shirts
> <mrshirts at gmail.com>
> wrote:
> >
> > > Also, can you be more precise about the
> inconsistency in the outputs
> > > you are seeing (with numerical output from
> GROMACS
> and analysis code).
> > >
> > > On Thu, Feb 4, 2016 at 6:17 AM, Michael
> Shirts
> <mrshirts at gmail.com>
> > wrote:
> > > > Hi, Dries-
> > > >
> > > > Can you print out what the
> corresponding
> section of mdout.mdp look
> > like?
> > > >
> > > > Have you tried using the cutoffs
> above
> with group cutoffs, and seen
> > > > what the difference is?
> > > >
> > > > On Thu, Feb 4, 2016 at 4:59 AM, Dries
> Van
> Rompaey
> > > > <dries.vanrompaey at gmail.com>
> wrote:
> > > >> Hi,
> > > >>
> > > >> I'm using PME with the default
> Potential-Shift-Verlet modifier. If I'm
> > > >> interpreting the manual and
> comments on
> the mailinglist correctly, the
> > > >> settings for rcoulomb-switch
> shouldn't
> affect this and PME-switching
> > > >> shouldn't be necessary (although
> there
> seems to have been some
> > > discussion
> > > >> about this, https://gerrit.gromacs.org/#/c/2220/). Has a consensus
> > been
> > > >> reached elsewhere?
> > > >>
> > > >> Current nonbonded settings in my
> .mdp
> files are:
> > > >> ; Electrostatics
> > > >> coulombtype
> = PME
> > > >> rcoulomb
> = 1.0
> > > >>
> > > >> ; van der Waals
> > > >> vdwtype
> = cutoff
> > > >> vdw-modifier
> = Potential-switch
> > > >> rvdw-switch
> = 0.9
> > > >> rvdw
>
> = 1.0
> > > >>
> > > >> ; Apply long range dispersion
> corrections
> for Energy and Pressure
> > > >> DispCorr
> = EnerPres
> > > >>
> > > >> ; Spacing for the PME/PPPM FFT
> grid
> > > >> fourierspacing
> = 0.08
> > > >>
> > > >> ; EWALD/PME/PPPM parameters
> > > >> pme_order
> = 6
> > > >> ewald_rtol
> = 1e-06
> > > >> epsilon_surface
> = 0
> > > >>
> > > >> Thanks in advance,
> > > >>
> > > >> Dries
> > > >>
> > > >> On 4 February 2016 at 00:56,
> Michael
> Shirts <mrshirts at gmail.com>
> > wrote:
> > > >>
> > > >>> Hi, Dries-
> > > >>>
> > > >>> Questions like this are
> probably
> best
> answered on the gmx-users list.
> > > >>> I can't say too much for the
> Verlet
> scheme -- I know that it was
> > > >>> relatively recently adapted
> for
> free
> energies, and there may be some
> > > >>> combinations of settings that
> could
> give unanticipated results.
> > > >>>
> > > >>> Pretty much all of our
> experience
> about nonbonded calculations and
> > > >>> free energies is collected in
> the
> following paper:
> > > >>> http://pubs.acs.org/doi/abs/10.1021/ct4005068. We used
> the group
> > > >>> cutoff scheme since that was
> the
> only
> one that was supported in
> > > >>> GROMACS at the time.
> > > >>>
> > > >>> Since you haven't sent any
> files,
> it's hard to tell what is actually
> > > >>> going on. The one thing that
> has a
> tendency to happen with the more
> > > >>> recent update schemes is if
> you set
> a
> potential modifier that is a
> > > >>> switch, but don't set the
> distance
> the switch starts at, then it is
> > > >>> automatically set to zero.
> Check the mdout.mdp to see if this is
> > > >>> happening.
> > > >>>
> > > >>> > From: Van Rompaey Dries
> <Dries.VanRompaey at uantwerpen.be>
> > > >>> Date: Wednesday, February 3,
> 2016
> at
> 12:34 PM
> > > >>> To: Michael Shirts <michael.shirts at colorado.edu>
> > > >>> Subject: PME settings in free
> energy
> calculations
> > > >>>
> > > >>> Dear prof. Shirts,
> > > >>>
> > > >>> I'm currently trying to figure
> out
> the PME settings for a relative
> > > >>> free binding energy simulation
> I'm
> working on. I took the parameters
> > > >>> from Matteo Aldeghi's
> > > >>> paper(
> > > >>>
> > >
> > http://pubs.rsc.org/en/content/articlelanding/2015/sc/c5sc02678d#!divAbstract
> > > >>> )
> > > >>> as a starting point (adapted
> for
> the
> Verlet scheme by scaling the
> > > >>> fourierspacing to 0.08 and
> setting
> coulomb = rvdw = 1.0). I then
> > tried
> > > >>> to verify these settings by
> comparing
> a single point energy
> > > >>> calculation with these
> settings and
> one with very long coulomb
> > cutoffs
> > > >>> as recommended on
> alchemistry.org.
> > > >>>
> > > >>> Unfortunately, I can't seem to
> get
> this quite right. I'm getting
> > > >>> differences in the hundreds
> of
> kj/mol, leading me to suspect I'm
> > doing
> > > >>> something wrong. I'm
> calculating
> the
> energy values by extracting
> > > >>> CoulombSR and Coul-recip from
> the
> energy.xvg files. I've tried
> > > >>> calculating the energy with
> coulomb
> cutoffs at 3 nm and 10 nm, but
> > > >>> agreement with the PME
> results
> remains rather poor. David Mobley
> > > >>> mentioned you performed
> extensive
> research on this topic, and I'm
> > > >>> hoping you could point me in
> the
> right direction.
> > > >>>
> > > >>> Thanks in advance,
> > > >>>
> > > >>> Dries
> > > >>>
> > > >>>
> > > >>>
> > > >>> ~~~~~~~~~~~~~~~~
> > > >>> Michael Shirts
> > > >>> Associate Professor
> > > >>> michael.shirts at colorado.edu
> > > >>> Phone: (303) 735-7860
> > > >>> Office: JSCBB D317
> > > >>> Department of Chemical and
> Biological
> Engineering
> > > >>> University of Colorado
> Boulder
> > > >>> --
> > > >>> Gromacs Users mailing list
> > > >>>
> > > >>> * Please search the archive
> at
> > > >>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List
> before
> > > >>> posting!
> > > >>>
> > > >>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> > > >>>
> > > >>> * For (un)subscribe requests
> visit
> > > >>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users
> > or
> > > >>> send a mail to gmx-users-request at gromacs.org.
> > > >>>
> > > >> --
> > > >> Gromacs Users mailing list
> > > >>
> > > >> * Please search the archive at
> > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List
> before
> > > posting!
> > > >>
> > > >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> > > >>
> > > >> * For (un)subscribe requests
> visit
> > > >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users
> or
> > > send a mail to gmx-users-request at gromacs.org.
> > > --
> > > Gromacs Users mailing list
> > >
> > > * Please search the archive at
> > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List
> before
> > > posting!
> > >
> > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> > >
> > > * For (un)subscribe requests visit
> > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users
> or
> > > send a mail to gmx-users-request at gromacs.org.
> > >
> > --
> > Gromacs Users mailing list
> >
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List
> before
> > posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users
> or
> > send a mail to gmx-users-request at gromacs.org.
> >
>
>
> ------------------------------
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List
> before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users
> or send a mail to gmx-users-request at gromacs.org.
>
> End of gromacs.org_gmx-users Digest, Vol 142, Issue
> 42
>
> ******************************************************
More information about the gromacs.org_gmx-users
mailing list