equilibration or do I
need to obtain only negative energy and after that only should I start my
equilibration? Does the value of potential energy obtained after
minimization need to be negative in all cases? Can I continue my
equilibration with this result?
Thanking you
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Dear all,
Does there exist any differences between the steps to follow for protein
and protein-protein complex md simulation?
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Can molecular dynamic simulation be performed over protein-protein
complexes using gromacs?
Thanking you,
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water, bar^-1
; Periodic boundary conditions
pbc= xyz; 3-D PBC
; Dispersion correction
DispCorr= EnerPres; account for cut-off vdW scheme
; Velocity generation
gen_vel= no; Velocity generation is off
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?
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I use this result for my analysis? Is the rmsd
correctly obtained?
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Dear all,
The rmsd obtained after equilibration of protein-protein complex at 1atm
pressure is quite high(5times) but the rmsd obtained for only 100ps
simulatrion of equilibration is quite stable. Which rmsd should be
considered?
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Dear all,
What should be the size of a cubic box in the command editconf for
simulating a protein-protein complex consisting of 500 residues altogether?
Thanks in advance.
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error (Jo?o Henriques)
>2. Re: Number of Xeon cores per GTX 1080Ti (Mark Abraham)
> 3. mdrun on single node with GPU (Myunggi Yi)
>4. RMSD values consideration (SHYANTANI MAITI)
>5. Re: RMSD values consideration (Ahmed Mashaly)
>
>
> --
final md simulation?
Thanks in advance,
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1and d as 6, I find that the protein is
solvated properly in both cases.
Can I consider the value of d as 1 instead of 6 for my specified
protein-protein complex?
Thank you,
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On 5/18/18 12:39 PM, SHYANTANI MAITI wrote:
> Dear all,
> What should be the value of d in editconf command for a protein-protein
> complex of 500residues and length of protein is 6.5nm maximum.
> I have simulated it using the command:
> editconf -f conf.gro -bt cubic
Dear all,
If the autocorrelation function is zero for a particular simulation, is
there any problem in the simulation? Can autocorrelation come out to be
zero for a simulation?
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Dear all,
How to determine whether the system converges or not in molecular dynamics
simulation?
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from covar function of gromacs. How can I understand the convergence of
system from the correlation function?
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created
from covar function of gromacs. How can I understand the convergence of
system from the correlation function?
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created from covar function of gromacs. How can I understand the
convergence of system from the correlation function?
Thanking you
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r frames are missing..can you please suggest the exact file format
of xvg file to compute time correlation function?
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* Can&
Dear all,
How to understand whether a system(large system) reaches equilibrium after
MD simulation?
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