Dear All,
I have installed gromacs 4.5.3 on a cluster. I downloaded the
gromacs-4.5-GPU-beta2-X86_64 binaries and followed the following
instructions:
* INSTALLING FROM BINARY DISTRIBUTION:
0. Prerequisites:
- OpenMM (included in the binary release)
- NVIDIA CUDA libraries (version
Dear Jesmin,
On Tue, Aug 21, 2012 at 7:21 PM, jesmin jahan shraba...@gmail.com wrote:
Dear All,
I have installed gromacs 4.5.3 on a cluster. I downloaded the
gromacs-4.5-GPU-beta2-X86_64 binaries and followed the following
instructions:
Those binaries are extremely outdated. Please compile
Dear Szilárd
I have downloaded Gromacs 4.6 from git. But I saw that implicit
solvent feature is still not supported.
Features currently not supported by the new GPU and SSE kernels:
Implicit solvent (but this will still be supported on the GPU through OpenMM)
But I need the implicit solvent
Dear Gromacs Users,
I am trying to install gromacs 4.5.5 version in
a CENTOS 5.4 machine with FFTW 3.3.1.
To do so, I have downloaded both the tar.gz files in root and tried to install
them as per the standard installation protocol.
Unfortunately i am receiving the
On 6/05/2012 9:08 PM, amit banerjee wrote:
Dear Gromacs Users,
I am trying to install gromacs 4.5.5
version in a CENTOS 5.4 machine with FFTW 3.3.1.
To do so, I have downloaded both the tar.gz files in root and tried to
install them as per the standard
Dear All,
I installed gromacs-4.5.3 using cygwin on windows 7, following the instructions
on http://www.gromacs.org/Downloads/Installation_Instructions/Cygwin_HOWTO.
However, after installation, when I tried to run gromacs, I couldn't find the
share folder in D:/cygwin/usr/local/gromacs. This
Hi All ,
I have installed gromacs 4.0.3 successfully but again when I put
the command make tests it gives output like this ,
(if test -d gmxtest; then cd gmxtest; ./gmxtest.pl all; cd ..; \
else echo No gmxtest directory found. Please download and unpack it
here.;\
Dear All,
I have successfully insstalled gromacs on my 32 bit i686
linux system but when I give the mdrun command for running gromacs on my
system the output is like this
mdrun: error while loading shared libraries:
/usr/local/gromacs/lib/libmd.so.5: cannot restore segment
nitu sharma wrote:
Dear All,
I have successfully insstalled gromacs on my 32 bit
i686 linux system but when I give the mdrun command for running gromacs
on my system the output is like this
mdrun: error while loading shared libraries:
On Fri, Feb 20, 2009 at 2:45 PM, nitu sharma sharmanit...@gmail.com wrote:
Dear All,
I have successfully insstalled gromacs on my 32 bit
i686 linux system but when I give the mdrun command for running gromacs on
my system the output is like this
mdrun: error while
Hello All
I have successfully installed gromacs by using source
code gromacs-4.0.3 but when I run the GMXRC command the output is
/usr/local/gromacs/bin/GMXRC: line 35: return: can only `return' from a
function or sourced script
/usr/local/gromacs/bin/GMXRC: line 44: CSH::
GMXRC is not to be ran but to sourced:
source /path/GMXRC
On Feb 19, 2009, at 12:35 PM, nitu sharma wrote:
Hello All
I have successfully installed gromacs by using
source code gromacs-4.0.3 but when I run the GMXRC command the
output is
On Thu, Feb 19, 2009 at 10:45 AM, nitu sharma sharmanit...@gmail.comwrote:
*Dear All,
I have compiled fft-3.2.1 in a specific user directory; then configured,
compiled gromacs-4.0.3 from source code according to directions and installed
it in the
specific directory, all without any errors,
*Dear All,
I have compiled fft-3.2.1 in a specific user directory; then configured,
compiled gromacs-4.0.3 from source code according to directions and
installed it in the
specific directory, all without any errors, but at the end make tests
command fails, the output is:
(if test -d gmxtest;
nitu sharma wrote:
*Dear All,
I have compiled fft-3.2.1 in a specific user directory; then configured,
compiled gromacs-4.0.3 from source code according to directions and installed
it in the
specific directory, all without any errors, but at the end make tests
command fails, the output is:
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