Grateful for receiving DOPC.pdb file
thanks
francesco pietra
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list
ater.
>
> I mean in the top file you'll find the reference to the martini??.itp file
> where the water is defined.
>>
>> On Dec 1, 2009, at 6:26 PM, Francesco Pietra wrote:
>>
>>> I forgot to ask, in additio to below, where to find the .itp file for
>>&g
I forgot to ask, in additio to below, where to find the .itp file for
cg water. All that I have is water.gro water.mdp water.top from the
martini web site.
-- Forwarded message --
From: Francesco Pietra
Date: Tue, Dec 1, 2009 at 6:15 PM
Subject: Re: [gmx-users] Last step before
On Mon, Nov 30, 2009 at 5:51 PM, Justin A. Lemkul wrote:
>
>
> Francesco Pietra wrote:
>> cpp = /usr/bin/cpp
>> define = -DFLEX_SPC
>
> You're using SPC water in a coarse grain model? This doesn't make sense to
> me - a
On Mon, Nov 30, 2009 at 8:18 PM, Justin A. Lemkul wrote:
>
>
> Francesco Pietra wrote:
>>
>> Failed to specify that both the DPPC bilayer and the box of water are
>> from equilibrated systems in MARTIN web, while the protein was Amber
>> minimized (and MD) befor
ded message --
From: Francesco Pietra
Date: Mon, Nov 30, 2009 at 5:36 PM
Subject: Last step before CG em.mdp
To: Discussion list for GROMACS users
Hi:
This is to ask how to proceed to minimize a CG ensemble made of a
transmembrane multimer with pore region immersed in a hydrated DPPC
bila
francesco pietra
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users
cedure. My system treats differently W at 18 or 20 column and my
explain the problems posted a couple of days ago in reply to demands
by Justin.
Thanks for checking
francesco pietra
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please
would also be appreciated because one normally trusts in what
is officially posted.
thanks
francesco pietra
On Mon, Nov 9, 2009 at 12:58 PM, Justin A. Lemkul wrote:
>
>
> Francesco Pietra wrote:
>>
>> Does the atom2cg_v2.1.awk require the indication of the subunit (A, B,
>&
residue numbers in the cg
file are correct. I don't see any other difference between the two
starting files. Or should I look for a different cause.
thanks
francesco pietra
...
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please s
I was asked to submit details of the procedure to get a solvated CG
system in order to see if help to correct the procedure is feasible.
Is the described procedure still insufficient?
thanks for answering
francesco
-- Forwarded message --
From: Francesco Pietra
Date: Sun, Oct 25
On Fri, Oct 23, 2009 at 5:32 PM, Justin A. Lemkul wrote:
>
>
> Francesco Pietra wrote:
>
>>> grep W solvated.gro | wc -l
>>>
>>> and use that number in the topology?
>>
>> I forgot to add that the graphic program uses the above grep command,
>
-- Forwarded message --
From: Francesco Pietra
Date: Fri, Oct 23, 2009 at 5:01 PM
Subject: Re: [gmx-users] scripts to generate topology CG
To: jalem...@vt.edu, Discussion list for GROMACS users
On Fri, Oct 23, 2009 at 4:14 PM, Justin A. Lemkul wrote:
>
>
> Frances
On Fri, Oct 23, 2009 at 4:14 PM, Justin A. Lemkul wrote:
>
>
> Francesco Pietra wrote:
>>
>> Hello Sunny:
>> I had already generated a valid .itp file for my protein using
>> seq2itp. That .itp works for both the protein itself and the protein
>> graphica
without putting it everywhere. That script does not
help.
thanks
francesco
On Wed, Oct 21, 2009 at 3:46 PM, sunny mishra wrote:
> There is a seq2itp.pl script provided by martini folks in their
> website. You can get it from there.
>
> Sunny
>
> On Wed, Oct 21, 2009 at 9:42 AM
Hi:
I am looking for scripts that generate topology in coarse grained.
Thanks for indications.
francesco pietra
___
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http
ms in AMBER.
thanks
francesco
On Mon, Oct 19, 2009 at 8:34 PM, Justin A. Lemkul wrote:
>
>
> Francesco Pietra wrote:
>>
>> Hi:
>>
>> As I meet recurring problems in coarse-grained of the top file not
>> matching the number of coordinates in coordinate f
Hi:
As I meet recurring problems in coarse-grained of the top file not
matching the number of coordinates in coordinate file, is there any
way to get the top file automatically like in all-atoms? Editing the
top file to this regard proved difficult in my hands.
thanks
francesco pietra
ed openmpi, no need to mention lam in the
md command line. Forget about the Debian compilation, it does not
require any special command.
Have a nice day
francesco
On Thu, Oct 15, 2009 at 7:55 PM, Jussi Lehtola
wrote:
> On Thu, 2009-10-15 at 18:23 +0200, Francesco Pietra wrote:
>>
On Thu, Oct 15, 2009 at 7:55 PM, Jussi Lehtola
wrote:
> On Thu, 2009-10-15 at 18:23 +0200, Francesco Pietra wrote:
>> Hi: I was trying to minimize in vacuum a pure CG protein on a four
>> core (two dual operons), getting errors:
>>
>> $ lamboot
>>
>&g
in a quite
different directory. "which" calls either parallelization support
independently. Do the above error messages really imply a conflict LAM
OpenMPI or should I better look at elsewhere?
thanks
francesco pietra
___
gmx-users mailing l
On Wed, Oct 14, 2009 at 7:22 PM, Justin A. Lemkul wrote:
>
>
> Francesco Pietra wrote:
>>
>> Hi Justin:
>> Back from the Austrian mountains, to further isolate problems I
>> encountered before with my protein, I have tried to reproduce - at the
>> lowes
o "HOH"
around in such file. Also, the tutorial was not for other non-protein.
I would be very grateful to the kind person who points out where I did
wrongly. Attached is also the mdout.mdp file.
thanks
francesco pietra
On Mon, Oct 5, 2009 at 11:14 PM, Justin A. Lemkul wrote:
On Mon, Oct 5, 2009 at 8:20 PM, Justin A. Lemkul wrote:
>
>
> Francesco Pietra wrote:
>
>> I have now used protein-in-vacuum.mdp from the ubiquitin cg tutorial.
>
> Which tutorial is that? Can you provide a link?
http://md.chem.rug.nl/~marrink/coarsegrain.html
>
>
On Mon, Oct 5, 2009 at 7:31 PM, Justin A. Lemkul wrote:
>
>
> Francesco Pietra wrote:
>>
>> On Mon, Oct 5, 2009 at 4:39 PM, Justin A. Lemkul wrote:
>>>
>>> Francesco Pietra wrote:
>>>>
>>>> Thanks, and beg pardon for the pedestrian m
On Mon, Oct 5, 2009 at 4:39 PM, Justin A. Lemkul wrote:
>
>
> Francesco Pietra wrote:
>>
>> Thanks, and beg pardon for the pedestrian mistake.
>>
>> However, I am not yet out. .tpr not generated
>>
>> With command
>>
>> $ grompp -np
ompp, VERSION 3.3.3
Source code file: ../../../../src/gmxlib/futil.c, line: 345
File input/output error:
index.ndx
==
Non-matching because of the many -S-S- bonds? Why asking about index.ndx?
Thanks for help
francesco
On Mon, Oct 5, 2009 at 12:33 PM, Justin A. Lemkul wrote:
>
>
> Fr
ect to atom names, though I do not understand the error
message above.
Thanks for help
francesco pietra
___
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs
DPP, W, Protein, so that the
coordinates for new solvent will not change with the name.
I feel I silly entered a mental loop. There must be in GROMACS
commands to accomplish external solvation of an ensemble.
Thanks and sorry for the length, probably a residue from the mentioned loop.
f
machine.
Thanks for help
francesco pietra
___
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subs
fatty acids,. or the like) in gromacs. As I
am familiar with ab initio on NWChem, I could get parameters from ab initio,
though generally it would be too time consuming for my type of interests.
Thanks
francesco pietra
___
window (without "s").
Cheers
francesco pietra
--- David Mobley <[EMAIL PROTECTED]> wrote:
> David,
>
> On 5/18/07, David van der Spoel
> <[EMAIL PROTECTED]> wrote:
> > Francesco Pietra wrote:
> > > Planning to use gromacs aided by
> antech
monitoring.
Thanks
francesco pietra
TV dinner still cooling?
Check out "Tonight's Picks" on Yahoo! TV.
http://tv.yahoo.com/
___
gmx-users mailing list
above seem inescapable
problems/obstacles to me for accessing gromacs.
Thanks
francesco pietra
Expecting? Get great news right away with email Auto-Check.
Try the Yahoo! Mail Beta.
http://advision.webevents
.
Thanks
francesco
--- David van der Spoel <[EMAIL PROTECTED]> wrote:
> Francesco Pietra wrote:
> > New to the list, aimed at installing gromacs on
> Linux
> > Debian amd64 dual-core-opterons for parallel
> > execution, I would appreciate indications where
> (not
>
equipped of QM suites and have also some
experience with classical MD. My problem was always
lack of bonded parameters and atom types that I need
for my studies.
Thanks
francesco pietra
(This is a project of mine of long date, and I also
had exchange of emails with the Debian gromacs
maintainer
36 matches
Mail list logo