Hi,
has anyone checked to what extent recent GCCs vs. recent ICCs
affect the GROMACS 2018 performance? A few years ago
we found performance differences of up to 20% (depending
on the hardware used) between different compilers for GROMACS 4.6.
We checked GCC 4.4, 4.7, 4.8, and ICC 13.1, 14.0, with
Dear Joao,
U r right, it's my fault, but the thing is that i was tried lot of thing
but not found anything perfect. That's by , i was waiting from weekend for
one answer.
Regards,
Anshul
On Mon, Apr 24, 2017 at 2:53 PM, João Henriques <
joao.m.a.henriq...@gmail.com> wrote:
> Dear Mark and by ex
Dear Joao,
U r right, it's my fault, but the thing is that i was tried lot of thing
but not found anything perfect. That's by , i was waiting from weekend for
one answer.
On Mon, Apr 24, 2017 at 2:53 PM, João Henriques <
joao.m.a.henriq...@gmail.com> wrote:
> Dear Mark and by extension Anshul,
Dear Mark and by extension Anshul,
I did make an assumption at the bottom of my previous email, and that was
uncalled for (despite having good intentions, but that doesn't change
anything). I apologize for that. That, however, does not overshadow the
fact that I provided Anshul with all the necess
Hi Joao, Anshul and all,
Let's all please remember to keep the environment friendly and professional.
That means not making assumptions about other people's intentions. Learning
complex things like simulation science take time, and people often make
mistakes when joining new communities, particul
Dear Anshul,
I thought by movie you meant that you wanted to visually check the
trajectory. For PyMOL, google search "pymol movie" produces about 31.000
results in 0,31 seconds. The first hit is exactly what you want:
https://pymolwiki.org/index.php/MovieSchool
My previous email will still be v
Hi,
Please search for information before asking. Google has plenty of good hits
for "make md movie" for example.
Mark
On Mon, 24 Apr 2017 09:24 Anshul Lahariya
wrote:
> hello rahul,
> can u tell me how to make movie??
>
>
> On Fri, Apr 21, 2017 at 3:12 PM, João Henriques <
> joao.m.a.henriq...
hello rahul,
can u tell me how to make movie??
On Fri, Apr 21, 2017 at 3:12 PM, João Henriques <
joao.m.a.henriq...@gmail.com> wrote:
> Plus, installing multiple version of the same software (e.g. gcc) is not
> problematic at all *when done by someone that knows what he/she is doing*.
> Further
Plus, installing multiple version of the same software (e.g. gcc) is not
problematic at all *when done by someone that knows what he/she is doing*.
Furthermore, I completely disagree with Vytautas Rakeviius final advice. It
wouldn't cross anyone's mind to change OS in order to use a different gcc
You have (at the very least) three solutions regarding the movie:
[1] Use gmx trjconv (see
http://manual.gromacs.org/documentation/5.1.4/onlinehelp/gmx-trjconv.html) to
generate a PDB file with the desired trajectory frames. Load and play it in
PyMOL et voilà!
[2] Install the GROMACS plugin for P
okkk. it's fine...
On Fri, Apr 21, 2017 at 1:06 PM, RAHUL SURESH
wrote:
> I am out
> Can I say that to u on Monday.) ?
> On Fri, 21 Apr 2017 at 10:28 AM, Anshul Lahariya <
> anshullahariy...@gmail.com>
> wrote:
>
> > yes rahul, i use pymol but dont know how to make movie
> >
> >
> > On Fri, Apr
I am out
Can I say that to u on Monday.) ?
On Fri, 21 Apr 2017 at 10:28 AM, Anshul Lahariya
wrote:
> yes rahul, i use pymol but dont know how to make movie
>
>
> On Fri, Apr 21, 2017 at 10:09 AM, RAHUL SURESH
> wrote:
>
> > You must use pymol
> >
> >
> > On Fri, 21 Apr 2017 at 6:35 AM, Anshul La
yes rahul, i use pymol but dont know how to make movie
On Fri, Apr 21, 2017 at 10:09 AM, RAHUL SURESH
wrote:
> You must use pymol
>
>
> On Fri, 21 Apr 2017 at 6:35 AM, Anshul Lahariya <
> anshullahariy...@gmail.com>
> wrote:
>
> > thanks rahul
> >
> >
> > and how to make md movie for 5ns by com
You must use pymol
On Fri, 21 Apr 2017 at 6:35 AM, Anshul Lahariya
wrote:
> thanks rahul
>
>
> and how to make md movie for 5ns by command.??
>
>
> On Thu, Apr 20, 2017 at 5:54 PM, RAHUL SURESH
> wrote:
>
> > Yum apt-get gcc version
> > Yum update
> > Yum upgrade
> > Yum install
> >
> >
> > On
thanks rahul
and how to make md movie for 5ns by command.??
On Thu, Apr 20, 2017 at 5:54 PM, RAHUL SURESH
wrote:
> Yum apt-get gcc version
> Yum update
> Yum upgrade
> Yum install
>
>
> On Thu, 20 Apr 2017 at 5:23 PM, Mark Abraham
> wrote:
>
> > Hi,
> >
> > That's a good question for google
Yum apt-get gcc version
Yum update
Yum upgrade
Yum install
On Thu, 20 Apr 2017 at 5:23 PM, Mark Abraham
wrote:
> Hi,
>
> That's a good question for google or the forums of your operating system,
> not here. :-)
>
> Mark
>
> On Thu, 20 Apr 2017 12:42 Anshul Lahariya
> wrote:
>
> > hello,
> >
>
Hi,
That's a good question for google or the forums of your operating system,
not here. :-)
Mark
On Thu, 20 Apr 2017 12:42 Anshul Lahariya
wrote:
> hello,
>
> I want to change my gcc and want to install gcc version later than 5.
> what can i do so i can change the version of gcc to gcc-4.9.4
>
Its quite problematic to alter existing Linux install in such way and better
download proper gromacs version or such.Another possibility just select
appropriate Linux distribution and version ex. my Slackware 14.2 comes with gcc
5.3.0.
On Thursday, April 20, 2017 1:42 PM, Anshul Lahariya
hello,
I want to change my gcc and want to install gcc version later than 5.
what can i do so i can change the version of gcc to gcc-4.9.4
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