Hi
I would like to perform calculations of potential of mean force on a
dihedral angle.
But it seems that all the options are parametrized for a PMF
calculation on a distance.
This question has been already posted 4 years ago
(http://www.mail-archive.com/gmx-users@gromacs.org/msg00384.html) witho
Dear users
I am trying to install Gromacs-4.5 with fftw-3.2.2 in Fedora version 9,
when I am trying to install the Groamcs
after installing fftw it is giving me an error that ftwf library not found.
Please hep me.
--
Regards
Kamalesh Roy
--
gmx-users mailing listgmx-users@gromacs.org
Kamalesh Roy wrote:
Dear users
I am trying to install Gromacs-4.5 with fftw-3.2.2 in Fedora version 9,
when I am trying to install the Groamcs
after installing fftw it is giving me an error that ftwf library not found.
Please hep me.
At the very least you need to provide us with the
On 09/23/2010 12:27 PM, Kamalesh Roy wrote:
> Dear users
>
> I am trying to install Gromacs-4.5 with fftw-3.2.2 in Fedora version 9,
> when I am trying to install the Groamcs
> after installing fftw it is giving me an error that ftwf library not found.
>
> Please hep me.
>
> --
> Regards
>
Fabio Affinito wrote:
On 09/23/2010 12:27 PM, Kamalesh Roy wrote:
Dear users
I am trying to install Gromacs-4.5 with fftw-3.2.2 in Fedora version 9,
when I am trying to install the Groamcs
after installing fftw it is giving me an error that ftwf library not found.
Please hep me.
--
Reg
- Original Message -
From: Fabio Affinito
Date: Thursday, September 23, 2010 20:54
Subject: Re: [gmx-users] ffyw3f library not found..
To: Discussion list for GROMACS users
> On 09/23/2010 12:27 PM, Kamalesh Roy wrote:
> > Dear users
> >
> > I am trying to install Gromacs-4.5 with fft
Dear Gromacs Users,
I'm a freshman and would like to lear how to use GROMACS in my
research starting from tutorial. I've just installed the newest
version and try to repeat all of the steps from the chapter that
describes the preparation of Ribonuclease A to MD simulation. In my
case it is not pos
Hi,
I have some questions about installation of GROMACS with MPI.
Our system administrator has installed the 4.5.1 version in our system. When I
tested the software with "openmpi/openmpi-1.3.3-gcc/bin/mpirun" with mdrun_mpi,
I got all sorts of error message such as
"opt/apps/gromacs/gromacs-4.5.
Dear Dr. van der Spoel,
Thanks a lot for your clarification. But some questions yet:
1. If I do not provide the "-aver" option, will the program calculate
the C(t) for individual N-H bond?
2. In a paper that I just read, JCP vol. 131 155103 (2009), they claim
they have calculated the Ctot(t) whi
simon sham wrote:
Hi,
I have some questions about installation of GROMACS with MPI.
Our system administrator has installed the 4.5.1 version in our system.
When I tested the software with "openmpi/openmpi-1.3.3-gcc/bin/mpirun"
with mdrun_mpi, I got all sorts of error message such as
"opt/app
On 2010-09-23 18.14, Paymon Pirzadeh wrote:
Dear Dr. van der Spoel,
Thanks a lot for your clarification. But some questions yet:
1. If I do not provide the "-aver" option, will the program calculate
the C(t) for individual N-H bond?
Yes.
2. In a paper that I just read, JCP vol. 131 155103 (2
Great tips and advices. I appreciate your attention.
But, what would the g_rms -fit rot+trans do?
Paymon
On Thu, 2010-09-23 at 20:07 +0200, David van der Spoel wrote:
> On 2010-09-23 18.14, Paymon Pirzadeh wrote:
> > Dear Dr. van der Spoel,
> > Thanks a lot for your clarification. But some qu
On 2010-09-23 20.38, Paymon Pirzadeh wrote:
Great tips and advices. I appreciate your attention.
But, what would the g_rms -fit rot+trans do?
compute the rmsd. something different. I said trjconv.
Paymon
On Thu, 2010-09-23 at 20:07 +0200, David van der Spoel wrote:
On 2010-09-23 18.14, P
On September 23, 2010 at 3:02 PM Artur Panczakiewicz wrote:
> Dear Gromacs Users,
>
> I'm a freshman and would like to lear how to use GROMACS in my
> research starting from tutorial. I've just installed the newest
> version and try t
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