Dear Gromacs Specialists,
I want to find information about RDF of some components in my system but when I
do the g_rdf command, I find true answers about RDF diagrams but my system type
below note in several times:
There were 2 inconsistent shifts. Check your topology
May I know that this
I'm running Gromacs 4.6.1 on 2 nodes with 3 GPUs(2 on host1,1 on host2,
all nvidia K20c), and I'm using openMPI 1.6.4 to let Gromacs run parallel
on 2 nodes. However, I found that Gromacs can only find the GPUs on the
local node which it's launched, it can't automatically use the GPUs on the
Hi,
You can certainly use your hardware setup. I assume you've been looking at
the log/console output based on which it might seem that mdrun is only
using the GPUs in the first (=master) node. However, that is not the case,
it's just that the current hardware and launch configuration reporting
Dear,
I have install intel icc and ifor on my system centos, and i want to install
gromacs4.6.1 using the intel icc and ifor,please help me what flag i should use
to indicate the icc and ifor when i install the gromacs.
thank you very much!
At 2013-02-21 13:00:55,aixintiankong
On 3/30/13 10:21 AM, aixintiankong wrote:
Dear,
I have install intel icc and ifor on my system centos, and i want to install
gromacs4.6.1 using the intel icc and ifor,please help me what flag i should use
to indicate the icc and ifor when i install the gromacs.
-DCMAKE_C_COMPILER=icc
Hi all,
I wanted to use Pcoupltype = semiisotropicbut I am not clear
about the compressibility settings if I want to keep Z directions fixed in
my system and letting X and Y change. Which case 1 or 2 is correct for semi
isotropic option?
1) compressibility = 3.5e-5 3.5e-5 0
2
On 3/30/13 11:39 AM, Elisabeth wrote:
Hi all,
I wanted to use Pcoupltype = semiisotropicbut I am not clear
about the compressibility settings if I want to keep Z directions fixed in
my system and letting X and Y change. Which case 1 or 2 is correct for semi
isotropic option?
1)
Hi Justin,
The corect value is 3.5e-5 but I thoiugh x/y means the ratio od these two.
If thats nto the case I guess compressibility = 3.5e-5 0 is the
correct value. What do you think?
On 30 March 2013 11:41, Justin Lemkul jalem...@vt.edu wrote:
On 3/30/13 11:39 AM, Elisabeth wrote:
Hi
On 3/30/13 11:47 AM, Elisabeth wrote:
Hi Justin,
The corect value is 3.5e-5 but I thoiugh x/y means the ratio od these two.
No, it is not a ratio. The use of x/y simply means both x and y.
If thats nto the case I guess compressibility = 3.5e-5 0 is the
correct value. What do you
Dear users,
Can someone kindly explain how g_sham calculates
the free energy landscape of given two quantities say,
rmsd and radius of gyration.
Any references are welcome.
Thank you
with Regards
Kavya
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