Hi,
I doubt that a technical mailing list is the right place to advertise
charity stuff. Especially if that means subscribing the mailing list to
a newsletter.
I try to keep up reading this mailing list, scanning for
topics of interest to me, which becomes increasingly more difficult if I
have
Dear all gmxuser,
I am extremely sorry for the post shared in the gmxuser mailing list.
This was done by mistake.
Please ignore the previous mail. I strongly apologize for the mail and the
inconvenience caused.
Anil
On 24 June 2013 12:50, Oliver Schillinger wrote:
> Hi,
> I doubt that a techn
Hi GMX Users,
We are computing the chemical potential of different gas molecules in a polymer
melt with the tpi integrator.
The computations are done for CO2 and CH4.
The previous computations were done with v4.5.5 or 4.5.7 and gave equal results.
I recently switched to gromacs version 4.6.1, an
Hello:
I am trying to use charmm2gromacs-pvm.py to generate cgenff with comman:
python charmm2gromacs-pvm.py toppar/par_all36_cgenff.prm
toppar/top_all36_cgenff.rtf
but it always failed with messages:
Creating cgenff-2b7.ff files...
Traceback (most recent call last):
File "charmm2gromacs
Niels,
This is very interesting. At our group, a colleague of mine and I have also
identified differences in the TPI integrator between 4.0.X and 4.5.X, but
we still haven't had the time to report it properly, since we are using a
slightly modified version of the TPI algorithm.
Instinctively, we
Gromacs manual explains "radial distribution function gAB (r, theta)"
but g_rdf donot have options to directly do this.
Can anyone elaborate this.
--
Best regards
Neshatul Haque
PhD, Dpt of Biotechnology
university of hyderabad
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gro
Hi João,
Indeed your instinct seems to be good! When switching the Coulomb-Type to
Cut-Off, there doesn't seem to be a difference between 4.6 and 4.5.
Apparently its an issue with the PME sum. We will investigate further.
Am 24.06.2013 um 14:42 schrieb João M. Damas :
> Niels,
>
> This is ver
I strongly suggest that you consider the single-chip GTX cards instead
of a dual-chip one; from the point of view of price/performance you'll
probably get the most from a 680 or 780.
You could ask why, so here are the reasons:
- The current parallelization scheme requires domain-decomposition to
u
On Sat, Jun 22, 2013 at 5:55 PM, Mirco Wahab
wrote:
> On 22.06.2013 17:31, Mare Libero wrote:
>>
>> I am assembling a GPU workstation to run MD simulations, and I was
>> wondering if anyone has any recommendation regarding the GPU/CPU
>> combination.
>> From what I can see, the GTX690 could be th
I am using Red Hat Enterprise Linux 5.5
Raji
On 6/20/13 5:16 PM, "gmx-users-requ...@gromacs.org"
wrote:
> Send gmx-users mailing list submissions to
> gmx-users@gromacs.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> or,
On 6/24/13 9:05 AM, neshat haq wrote:
Gromacs manual explains "radial distribution function gAB (r, theta)"
but g_rdf donot have options to directly do this.
Can anyone elaborate this.
That section probably refers to a feature that was intended to be included but
was never developed. Such
Please do not reply to the entire digest. It gets hopelessly confusing.
On 6/24/13 10:51 AM, Raji Viswanathan wrote:
I am using Red Hat Enterprise Linux 5.5
Raji
Something about your shell environment is probably hosed. Do other commands
that prompt for interactive input work, or just geni
Yes, that command works and the entry 13 is recognized as 'SOL'
--
View this message in context:
http://gromacs.5086.x6.nabble.com/Re-gmx-users-Digest-Vol-110-Issue-114-tp5009358p5009361.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
--
gmx-users mailing listgm
On 6/24/13 11:36 AM, raji_yu wrote:
Yes, that command works and the entry 13 is recognized as 'SOL'
OK, then you need to figure out why your shell doesn't understand the difference
between an input stream and a command, otherwise you have to do all your
selections via echo, which can be an
If you have a solid example that reproduced the problem, feel free to
file an issue on redmine.gromacs.org ASAP. Briefly documenting your
experiments and verification process on the issue report page can help
help developers in giving you faster feedback as well as with
accepting the report as a bu
Hi all!
I have been running a series of simulations for coupling a molecule (free
energy calculations). All my settings and parameters in the mdp file worked
great for one system, but then I change the molecule to a bigger one and I
started to have warnings about 1-4 interactions:
Warning: 1-4 in
On 6/24/13 1:07 PM, Sonia Aguilera wrote:
Hi all!
I have been running a series of simulations for coupling a molecule (free
energy calculations). All my settings and parameters in the mdp file worked
great for one system, but then I change the molecule to a bigger one and I
started to have war
Dear All,
I have a box of 3073 tip4p water molecules. I do a 250ps nvt, then 250 ps
npt and finally a 1 ns nve (production run).
I used the opls forcefield and I copied the tip4p.itp to my working
directory (in order to be able to make changes).
In one case I used the [ settles ] directive to co
18 matches
Mail list logo
