Hi mark,
Thank you very much. In fact the following commands did the job
$ cmake .. -DCMAKE_C_COMPILER=/share/apps/computer/openmpi-2.0.1/bin/mpicc
-DCMAKE_CXX_COMPILER=/share/apps/computer/openmpi-2.0.1/bin/mpic++
-DCMAKE_PREFIX_PATH=/share/apps/chemistry/gromacs-5.1
-DGMX_BUILD_OWN_FFTW=ON -DB
Hi,
Great. But CMAKE_INSTALL_PREFIX and CMAKE_PREFIX_PATH are different things
that do different jobs (specify where to install vs where to search for
dependencies).
Mark
On Sun, Oct 9, 2016 at 12:20 PM Mahmood Naderan
wrote:
> Hi mark,
> Thank you very much. In fact the following commands did
Thanks. Got it.
Regards,
Mahmood
On Sun, Oct 9, 2016 at 2:36 PM, Mark Abraham
wrote:
> Hi,
>
> Great. But CMAKE_INSTALL_PREFIX and CMAKE_PREFIX_PATH are different things
> that do different jobs (specify where to install vs where to search for
> dependencies).
>
> Mark
>
> On Sun, Oct 9, 2016
Hi,
Users issue the command "mdrun -v" and that will automatically read input
files in the working directory. There are two issue with that which I am
not aware of the solution.
1- How the number of cores can be changed?
2- Viewing the output of "top" command, it is saying that mdrun uses 400%
cpu
Dear Tsjerk,
I visually checked the trajectory(md_backbone.xtc) in VMD and there is no
break. Actually I spelled wrong that md1_backbone.xtc and md_backbone.xtc is
the same.
Best regards,
Jie
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Gromacs Users mailing list
* Please search the archive at
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Hi,
On Sun, Oct 9, 2016 at 2:06 PM Mahmood Naderan wrote:
> Hi,
>
> Users issue the command "mdrun -v" and that will automatically read input
>
> files in the working directory. There are two issue with that which I am
>
> not aware of the solution.
>
>
>
> 1- How the number of cores can be chan
Greetings, all.I have been trying to perform a simulation using the following
solvent (1,4-dioxane) molecule:
Screenshot from 2016-10-10 05-11-13.png
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Screenshot from 2016-10-10 05-11-13.png
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The .gro file corresponding to
On 10/8/16 2:46 PM, Alex wrote:
Dear gromacs user,
In a PMF simulation of a short peptide on solid surface, I am using the
"direction-periodic" as "pull-coord1-geometry" in the Z direction, then as
you know the equilibration of the system in NPT ensemble is not doable for
the individual windo
None of your screenshots work; most users receive mail in plain text. If you
want to share files or images, upload them somewhere and provide a link.
[ atoms ]
; nr type resnr residue atom cgnr charge mass typeB
chargeB massB
; residue 903 DOX rtp DOX q -0.
I'm sorry Dr. Lemkul. I thought I put the links for the images I uploaded on
Google Drive. Let me try it again.
The single molecule:
https://drive.google.com/open?id=0B3dugKVFN2ajTmZMYVdOX0NfbGM
The system that was generated by
genconf:https://drive.google.com/open?id=0B3dugKVFN2ajSDdiampwREVoeUU
On 10/9/16 8:26 PM, Thejus Kartha wrote:
I'm sorry Dr. Lemkul. I thought I put the links for the images I uploaded on
Google Drive. Let me try it again.
The single molecule:
https://drive.google.com/open?id=0B3dugKVFN2ajTmZMYVdOX0NfbGM
The system that was generated by
genconf:https://drive.go
Well, the literature reports a non-zero dipole moment and hence, a polarity
index of 4.8 for 1,4-dioxane. So does the organic chemist nearby. I'm not sure
if I understand your perspective, Dr. Lemkul. I'm clearly missing something
here.
I should also mention that I have run simulations of etha
On 10/9/16 9:22 PM, Thejus Kartha wrote:
Well, the literature reports a non-zero dipole moment and hence, a polarity
index of 4.8 for 1,4-dioxane. So does the organic chemist nearby. I'm not sure
if I understand your perspective, Dr. Lemkul. I'm clearly missing something
here.
It's a symm
Dear gmx users:
I encountered a problem when I was installing the gromacs. I used "cmake
.. -DGMX_SMID=AVX2_256" command try to support my new intel CPU,but the system
reports the following things:
-- Compiler flag was valid, but executable did not build - perhaps update the
binut
Dear all,
I have performed US of a protein-ligand system and obtained profile and
Histogram.Unfortunately , I couldn't get lower plateau of the profile even
there is sufficient overlapping between the histograms ,Can I proceed by
taking that the lower plateau is corresponding for zero or is there
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