Hi,While I set -DGMX_GPU=on for a M2000 card, the make returned an error which
says compute_20 is not supported. So, where in the options I can drop the
compute_20 capability?
Regards,
Mahmood
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Hi Gromacs users,
I am studying antigen-antibody interaction at protein level. I have a
protein sequence (no crystal structure, length 180 residues) of the
antigen, and have predicted the secondary structure of it (and modeled). By
performing conserved domain search using inferno and NCBI I found
Hi,
If you don't know where exactly binding occurs you can't really do this
using only gromacs. I'd even suggest that until you have to, for antibodies
it might be better to stick mostly to docking software.
1 - you have to have antibody and antigen parametrized using the same
forcefield (FF).
2 -
Dear Gromacs users,
I’m testing a simple system that has one sodium ion and one chloide ion to
check external electric field.
( Apply strong field along z axis, so I added the line of E_z = 1 10 0 to .mdp
file. )
After a short simulation, I used ‘gmx potential’ to check the field.
But the res
Hi,
You guessed correctly - gmx potential only calculates the electric field
and potential of the system. It does not take into account the applied
field.
Are you using walls in your system? If so, are you using the 3DC correction
along with PME for Ewald summation? If you answered yes to both of
I wrongly downloaded the v5.0. It seems that 2018 version is better! Such error
is now solved.
Regards,
Mahmood
On Friday, February 23, 2018, 4:10:15 PM GMT+3:30, Mahmood Naderan
wrote:
Hi,While I set -DGMX_GPU=on for a M2000 card, the make returned an error which
says compute_20 i
Hi,
I downloaded a water benchmark from gromacs web site
and tried to run a sample. However it fails with a cut-off
length error while there is no such parameter in topol.top
mahmood@orca:~/gromacs-2018/bench/water-cut1.0_GMX50_bare/.65$ ls
conf.gro mdout.mdp pme.mdp rf.mdp topol.top
Deepak:
Ag-Ab interactions occur via the hypervariable regions of the Ab. So the target
amino acids for interaction will be much smaller. There are ample of docking
softwares that can do this but that is a tricky affair at times. You may also
look at protein-protein interaction softwares too.
Hello Sir,
When I go for energy minimization for a protein complex containing 3
proteins, I obtain potential energy being minimized upto zero from
positive. The potential energy is not becoming negative even after running
for many steps as viewed in potential.xvg obtained after energy
minimzation.
Noone knows if you can continue your equilibration with this result, but
it has nothing to do with the sign of the total energy. In the case of
biomolecular forcefields involving quadratic energy terms for bonded
stuff, the sign of the total energy is meaningless. _Reduction_ in total
energy on
Dear Gromacs Users,
I am calculating the g_sans in the simulation but I am not able to find how
it is calculated. The help content is minimal. I am just wondering if
anyone has looked into how it is calculated (any reference to algorithm?).
Regards,
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>From what I understand very few people use the g_sans tool. One alternative is
>to use CRYSON (if you are looking at biopolymers such as
>proteins/dna/polysaccarides). Alternatively, SASSENA is also an option but it
>has a lot of dependences.
CRYSON: https://www.embl-hamburg.de/biosaxs/manual
I understand your pain, and the same could be said about gmx saxs as well.
As Micholas said, CRYSON might be a good choice as far as implicit solvent
methods go. Please notice that CRYSON is closed source, but it is well
documented in the literature (it is basically a reimplementation of
CRYSOL*).
Hello,
I want to simulate a box of polymer (32 chains) with salt. I started with
one chain of the polymer in the box. However, after the energy
minimisation, the energy is still positive. I found the discussion in the
link below very similar to the problem I have:
https://mailman-1.sys.kth.se/pip
Hi all:
I tried to use MD simulation to pull a drug across the POPC membrane and to
calculate PMF. I obtained the PMF curve following the guide
(http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/)
I found the PMF curve increases as the penetration process procee
Thank you Dan,
I used two graphene sheets with freeze and one sodium ion and one chloride ion
are between them.
It also had same ‘gmx potential’ result when simulated without graphene sheets.
I’m now using Gromacs 5.1.4, using PME for Ewald summation with NVE ensemble
for this test system.
Hi,
Even if there are minima on the surface that have negative energy (which
will depend how the model was developed, which you should look into)
there's no reason to expect an arbitrary starting configuration will find
one after a steepest descent search. A tangled pile of strings will stay
tangl
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