regards,
Fatemeh Ramezani
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Dear gromacs users
I want to simulate gold nanoparticle by golp force field that needs to
determine virtual sites for Au atoms. I read gromacs manual section 5.2.2 and
4.7
but it is not clear that how can I do it and .also I read virtual site tutorial
for CO2 but it is for a 3 atomic molecule
to manually sort atoms and consider for every group a virtual
site?
thanks
ramezani
Fatemeh Ramezani
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multiple
this K to sigma(au-s) and then put in bonded file?
thank you
Fatemeh Ramezani
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* Please
em1.mdp,
em2.mdp,em3.mdp, md100.mdp(temperature=100 k),md200.mdp(temperature=200k) and
after these steps I do main simulation in 300k. I attached all mdp file.
in md100.mdp steps, mdrun stops in middle of running and appear above error.
please help me to resolve my problem
thank you
Fatemeh
can but my system doesn't work.
please help me
Fatemeh Ramezani
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Dear francesco
I extract gold parameter from papers that I attached them for you. But for
gold and other atom parameters, you should calculate them using common
combination rule.
Fatemeh Ramezani
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http
hi
thanks for your attention,
all itp files are in OPLSAA forcefield folder that I attached it for you.
Fatemeh Ramezani
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gold
and sulfur?
What do you suggest? How do I define for the program that can be established
between these two atoms covalent bond ?
many thanks
Fatemeh Ramezani
From: gmx-users-requ...@gromacs.org gmx-users-requ...@gromacs.org
To: gmx-users@gromacs.org
in ffnonbonded file?
thank you
Fatemeh Ramezani
From: gmx-users-requ...@gromacs.org gmx-users-requ...@gromacs.org
To: gmx-users@gromacs.org
Sent: Tuesday, 18 December 2012, 14:30
Subject: gmx-users Digest, Vol 104, Issue 83
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for this closing?Is not it true that when there is no
epsilon and Sygma between two atoms, should not be move toward one another?
Fatemeh Ramezani
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? (Of course, the whole system charge
that is shown in the first grompp step is very low near -0.11).
Fatemeh Ramezani
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simulation of them. How can I do this?
Fatemeh Ramezani
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= Y Y Y Y Y Y
comm_mode = None
Are these .mdp file right?
Fatemeh Ramezani
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Dear Justin thanks for your reply and,
Please help me to correct the settings of .mdp files step by step .
By these em.mdp files if I freeze only protein for the first time and after
minimization I use the result .pdb file for second step of minimization that
I freeze AU atoms in it,
Dr. Justin
I want to do energy minimization of AU and Protein in separate steps and in
last emails you said a way for this, is freezing of them. Then I decide to
freeze AU and minimize Protein and in next step vise versa. I'm wrong?
Fatemeh Ramezani
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be selected in the topology, means that with
the above settings in md.mdp file, should I add
[ settles ]
; OW funct doh dhh
1 1 0.1 0.16333
in .top file?
Are these settings correct?
If that is the constraint = none, constraint_algorithm = lincs applies?
many thanks
Fatemeh
between two molecules?
thank you
Fatemeh Ramezani
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Dear all
I am simulating gold nanoparticle interaction with 10 aminoacids.Two amino
acids have been far from the nanoparticleafter 2000 steps.
Now, Can I change after2000 steps, the position of these 2 aminoacids in PDP
file and then continue the simulation?
Fatemeh Ramezani
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the command that I used is :
g_energy -f md300.edr -s fws_md300.tpr -o energy.xvg -pairs
pairs.xvg
Fatemeh Ramezani
From: Justin Lemkul jalem...@vt.edu
To: fatemeh ramezani fr_...@yahoo.com; Discussion list for GROMACS users
gmx-users
Dear Justin
I thought by use of -pairs I can calculate energy between any 2 groups from
index file. when I use g_energy, result is a .xvg file that shows energy of
system but I need to calculate energy between specific groups. is there any way
for me?
thanks
Fatemeh Ramezani
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energy is equal to the van der Waals energy?
Fatemeh Ramezani
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Hi all
I want to simulate protein-fatty acid-AU complexs by OPLSAA force field. But
OPLSAA force field, hasn't any parameter for fatty acid. Can I use CHARMM fatty
acid parameters in OPLSAA force field? Anyone has better suggestion?
Fatemeh Ramezani
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Hello dear users
I'm simulating gold nanoparticle interaction with protein. I want to change the
pH of system. What would need to be changed to simulate this system at pH 3.0?
thanks you
Fatemeh Ramezani
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Dear Justin
I don't know how can I detect the protonation state of amino acids in specific
pH. Can you help me?
Thank you
Fatemeh Ramezani
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Dear Justin
I usepropka site for pKa calculation but I want to know if pKa is smaller than
my desired pH , I must consider this amino acid deprotonate?
and if pKa of aminoacids is bigger thanmy desired pH, I must protonate this
amino acid?
Thank you
Fatemeh Ramezani
Dear Justin
I found a server :
http://biophysics.cs.vt.edu/
that protonate aminoacids according to desired pH easily.
Sincerely
Fatemeh Ramezani
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of nanoparticle.
I think there is a problem. What is the solution you offer me? What is the
problem?
sincerely
Fatemeh Ramezani
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= yes
gen_temp = 300.0
gen_seed = 173529
energygrps = Protein Sol
Fatemeh Ramezani
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should
be done by NVT and NPT and then MD should be done with NPT ensemble.
in your idea should I repeat my MD run by NPT ensemble? what is the difference
of my result between this two?
thank you
Fatemeh Ramezani
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