Hi,
Why do you need to execute gmx pdb2gmx if you already retrieved
parameters from ATB? ATB should be able to provide you the coordinate and
topology files (.gro and .itp respectively) compatible with GROMACS.
Soumadwip
--
Gromacs Users mailing list
* Please search the archive at
. It will ask you
for the group only once.
Then post process the .xpm file into an eps file using,
gmx xpm2ps -f dm.xpm -o dm.eps -rainbow red
One can view the .eps file in eps viewer and convert it into a .png or
.tiff file.
Best of luck!
Soumadwip Ghosh
Post Doctoral Research Associate
Dept
Hi,
You said you ran pdb2gmx to convert pdb to gro. This should also give you
the topology if you typed something like
gmx pdb2gmx -f lig.pdb -o lig.gro
It should give you lig.itp, topol.top and a posre.itp since u have already
updated the .rtp file.
Hope this helps
Soumadwip
--
Gromacs
Hi Akash,
The correct command would be:
gmx mdrun -s new.tpr -v -deffnm md_0_1 -cpi md_0_1.cpt ( -append option is
optional) . This should start appending your files from the previous 60 ns
simulation.
Best,
Soumadwip Ghosh
--
Gromacs Users mailing list
* Please search the archive at
http
combined .xvg file to find out what is the
corresponding time stamp of that. Once you get this, it should not be a
problem dumping out that particular snapshot using gmx trjconv.
Best,
Soumadwip Ghosh
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support
Hi,
It seems that you have got PC1, PC2 and Gibb's free energy in the x, y and
z axes respectively. If I am not wrong you first combined the pc1.xvg and
pc2.xvg to a single .xvg file compatible with gmx sham. Right? Then, You
must have converted the .xpm output from gmx sham to a text file and
then the total contacts will be 3000. Is it being calculated this
way or something else is going on?
Thank you for your answer in advance
Soumadwip Ghosh
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't
2in/view?usp=sharing
https://drive.google.com/file/d/1iFskowIggdFkNlJwkQJ_LbeumV-
QtUZ2/view?usp=sharing
Regards,
Soumadwip Ghosh
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read h
usp=sharing
Regards,
Soumadwip Ghosh
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
ht
to the N terminus or vice versa.
Let me know if you get it done. Best of luck!
Soumadwip Ghosh
Post Doctoral Research Associate
City of Hope National Medical Center
Duarte, CA 91010
United States
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support
Mark Sansom's eminent research group.
I will be obliged if someone guides me a little bit in this regard. Any
literature or material which include such observation will be really
helpful in understanding whats going on.
Thanks in advance
Soumadwip Ghosh
Post Doctoral Research Associate
Prof
?
I would appreciate any input on this regard.
Thanks and regards,
Soumadwip Ghosh
Post Doctoral Research Associate
Prof. Vaidehi Nagarajan's group
Department of Molecular Immunology
City of Hope Cancer Research Center
Duarte, CA 91010
United States
--
Gromacs Users mailing list
* Please search
Hi all,
I have a trajectory of 300 ns for a membrane protein. I want to sample
native/non-native conformations and compare across various systems. My
question is can parameters like number/occupancy of hbonds or the time
evolution of helical residues (output from gmx do_dssp) be clusterized
using
you don't mix and match between the two.
Best of luck
Soumadwip Ghosh
Post Doctoral Research Fellow
City of Hope Cancer Research Center
Duarte 91010, CA
USA
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting
else.
Best
Soumadwip Ghosh
Post Doctoral Research Associate
City of Hope Cancer Research Center
Duarte 91010 CA
USA
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org
command we get
the following error : Fatal error: DSSP executable
(usr/local/bin/dssp/dssp) does
not exist (use setenv DSSP)
PS. we are using bash
I have read various threads on the errors related to do_dssp but could
not find a solution.
Any kind of help would be appreciated.
Best,
Soumadwip
with OPLS-AA force field.
Thnaks and regards,
Soumadwip Ghosh
Research Associate
Indian Institute of Technology Bombay
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http
of the configuration file?
Thanks for your help in advance.
Soumadwip Ghosh
IITB, Mumbai
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- Forwarded message --
From: soumadwip ghosh <soumadwipgh...@gmail.com>
Date: Thu, Sep 15, 2016 at 9:16 PM
Subject: protein getting unfolded in SPC/E water
To: "gromacs.org_gmx-users" <gromacs.org_gmx-users@maillist.sys.kth.se>
Hello,
I am simul
0.0063 0.835859 0.0314951 (nm^3)
Density 1012.78 0.0182.41171 -0.0908186
(kg/m^3)
What might go wrong?
Thanks for your time in advance.
Soumadwip Ghosh
Senior Research Fellow
Indian Institute of Technology Bombay
India
--
Gromacs Users mailing list
* Pleas
and then
calculate the combinations (such as sigma CO and epsilon CO). Am I guessing
it right? Any kind of help will be appreciated.
Thanks and Regards,
Soumadwip Ghosh
Senior Research Fellow
IITB
Mumbai
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org
excuse me if I am asking for much.
Thanks in advance for your time.
Soumadwip Ghosh
Senior Research Scholar
IIT Bombay
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http
05:16:18 2016
I am guessing there are some issues with the PME calculations and the
number of nodes used for a smaller system like mine. In that case what
would be the correct combination for options such as -npme or -nt? Should I
use the -dlb option? I would love to hear from the experts.
Thanks i
-- Forwarded message --
From: soumadwip ghosh <soumadwipgh...@gmail.com>
Date: Wed, Apr 27, 2016 at 2:52 PM
Subject: Simulation getting slower and ultimately crashing
To: "gromacs.org_gmx-users" <gromacs.org_gmx-users@maillist.sys.kth.se>
Hi,
I am sim
what
would be the correct combination for options such as -npme or -nt? Should I
use the -dlb option? I would love to hear fro the experts.
Soumadwip Ghosh
Senior Research Fellow
IITB
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing
om/open?id=0B7SBnQ5YXQSLZ0k3QnJPaXBmbnc
the hybrid.pdb file (containing the NA+CNT):
https://drive.google.com/open?id=0B7SBnQ5YXQSLTEpibVByTEg4N0E
the md.mdp file:
https://drive.google.com/open?id=0B7SBnQ5YXQSLMmd1di1jbHpubFE
Thanks in advance
Soumadwip Ghosh
Senior Research Scholar
IITB
India
--
Gromacs Use
my fingers crossed.
3. I am keeping the dihedral function type 1 as per your suggestion.
Please let me know if what I am doing right now as mentioned above makes
sense or not. I will update on the outcomes of my simulation even if
everything goes right.
Thanks once again for the reply Justin..:)
tps://drive.google.com/open?id=0B7SBnQ5YXQSLdXZDZVNDOFJqVDg
PS: I forgot to issue the -pbc while executing the g_x2top command and also
did not change the dihedral function type from 1 to 3 as suggested in the
tutorial. Can this be a reason for the above error to occur?
Thanks and regards,
Soumadwip Ghosh
Sen
sue the -pbc while executing the g_x2top command and also
did not change the dihedral function type from 1 to 3 as suggested in the
tutorial. Can this be a reason for the above error to occur?
Thanks and regards,
Soumadwip Ghosh
Senior Research Scholar
Indian Institute of Technology Bombay
In
Hi,
the atomtype descriptions for CNT in CHARMM27 force field are CA and HP
for carbon and hydrogen respectively( both of them aromatic). You will find
the sigma and epsilon values in the ffnonbonded.itp of the CHARMM27 ff
directory. Best of luck.
Soumadwip
--
Gromacs Users mailing list
*
://drive.google.com/file/d/0B7SBnQ5YXQSLWjFab1NIMmFiQVk/view?usp=sharing
for
the cnt.itp file and
https://drive.google.com/file/d/0B7SBnQ5YXQSLd3gtRFFrTTA4Wlk/view?usp=sharing
for
the minim.mdp file.
Any kind of help will be hugely appreciated.
Regards,
Soumadwip Ghosh
Senior Research Fellow
IITB
India
in this regard. Sorry for asking much.
Thanks and regards,
Soumadwip Ghosh
Senior Research Fellow
IIT Bombay
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org
in some literature or in GROMCS documentation somewhere)
which governs this time evolution? I did not find one. I would appreciate
your thoughts on this. As you can see I am trying to probe how the RNA and
CNT are interacting with each other on a primary level.
Regards,
Soumadwip Ghosh
Research
,
Soumadwip Ghosh
Senior Research Scholar
IITB
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https
not residue as a function of time. Can g_mindist in combination
with -d 0.5 and -respertime serve the above purpose? Or should I try with
g_select?
Sorry if I am asking for much.
Thanks and regards,
Soumadwip Ghosh
Research Fellow
IITB
Mumbai
India
--
Gromacs Users mailing list
* Please search
method?
Many thanks in advance.
Soumadwip Ghosh
Research Fellow
IITB
Mumbai
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un
Thanks Justin for your help. I will carry out the simulation with 0.1M NaOH
which I had previously (the coordinate and the topology) and let you know
if the desired interactions are taking place or not.
Cheers,
Soumadwip
--
Gromacs Users mailing list
* Please search the archive at
on
this.
I would also like to know if I make an NaOH.itp somehow and then add it to
my system containing the polymer is it going to behave like a
polyelectrolyte? Sorry if I am asking much.
Thanks and regards,
Soumadwip Ghosh
Research Scholar
IITB
India
--
Gromacs Users mailing list
* Please search
[ system ]
nafion and ions in water
[ molecules ]
LIG 1
SOL7997
NA 15
OH 15
Regards,
Soumadwip Ghosh
Research Scholar
IITB
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-U
Hi,
How is it possible that you have finished up to production run without
the .top file ? The first line of your ebolaag.top says that the topology
has been generated. How have you been doing any of the equilibration steps
without the .top file? Information regarding atoms are there in the
Hi Chandan,
I tried it once using -nt option but it failed . I
kept it 8 although I dont know how to change the number of nodes for
mdrun correctly. How do I know the value of x if I want to run say
mdun -deffnm mdfinal -nt x. It is worth mentioning here that for my
NPT and NVT
converged or the problem is something else?
Any kind of help would be appreciated.
Thanks and regards,
Soumadwip Ghosh
Research Fellow,
IITB
Mumbai
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting
Hi,
You should cut+paste the [ atomtypes ] and the [ pairtypes ] in a new
atomtypes_ligand.itp file so that your ligand.itp starts from the directive
[ moleculetype ]. Now, add the atomtypes_ligand.itp in your topology file
before the ; Include chain topologies part.
Hope this helps
Cheers,
Hi all,
I am simulating a swCNT-ssDNA hybrid ( dna encapsulated in CNT) in
the presence of some organic fillers. I made the topologies using pdb2gmx
and until the energy minimization mdrun step everything was fine. I used
the following command to for energy minimization
mdrun -deffnm em
--
ent coordinates
Wrote pdb files with previous and current coordinates
Segmentation fault (core dumped)
What should I do? Was the command used for mdrun ( -nt 8) wrong? Am I
missing something important. Your help will be appreciated.
Thanks and regards,
Soumadwip Ghosh
Research Fellow
IITB
Mumbai
In
pid. I tried playing around with options such as
-nt, -npme and all but this error is still popping up.
Thanks for your time in advance.
Soumadwip Ghosh
Research Fellow
IITB
Mumbai
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/
s
of now I can't see a way out apart from setting up the system again. But I
am 100% sure that there was nothing wrong with the topologies.
Thanks and regards,
Soumadwip Ghosh
Research Fellow
IITB
Mumbai
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.o
Hi Mark and Justin,
actually I have simulated each item with pure SPCE water
separately for a few nanoseconds and they are absolutely fine. The
initial structure ( a small dna inside a CNT) was generated using
Packmol and may be due to this I have this error occuring each time.
Justin
). Can anyone suggest me a way to build up my
initial structure or do I have to run a short simulation to achieve
the same (ref. Gao et al. 2006. Nano Letters)?
Thanks for your time in advance
Soumadwip Ghosh
Research Fellow
IITB
Mumbai
India
--
Gromacs Users mailing list
* Please search
nds are given. Can anyone help resolving
the issue?
Thanks in advance,
Soumadwip Ghosh
Research Fellow,
IITB
Mumbai
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gro
of the said unwrapping if the salt concentration is raised from the
perspective of my understanding or I am going terribly wrong somewhere? I
would be grateful to any sort of discussion in this regard.
Thanking you,
Soumadwip Ghosh
Senior Research Fellow
IITB
Mumbai
India
--
Gromacs Users mailing list
of the said unwrapping if the salt concentration is raised from the
prospective of my understanding or I am going terribly wrong somewhere? I
would be grateful to any sort of discussion in this regard.
Thanking you,
Soumadwip Ghosh
Senior Research Fellow
IITB
Mumbai
India
--
Gromacs Users mailing list
Ignore the previous mail.
Hi,
please excuse me if my question appears very silly to you. I have a
hybrid of a Carbon nanotube and a polymer and I want to study the
unwrapping dynamics of the polymer in presence of a polymer binding agent.
I kept the hybrid inside a triclinic box and am doing
be missing out something very fundamental. Your help would be
appreciated.
Sorry if I am asking for much.
Soumadwip Ghosh
Research Fellow
IITB
Mumbai
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting
Thanks Mark. I will do it..:-)
Regards,
Soumadwip
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
any sort of help. I have never done single point energy
calculations using MD simulations and sorry for asking much.
Thanks and regards,
Soumadwip Ghosh
Senior Research Fellow
IITB
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists
I've shared an item with you:
em_cnt_rna.jpg
https://drive.google.com/file/d/0B7SBnQ5YXQSLX0dIOHZjT3p1Y2s/view?usp=sharinginvite=CNLmj6gE
It's not an attachment -- it's stored online. To open this item, just click
the link above.
--
Gromacs Users mailing list
* Please search the archive at
What is the error displayed when you run grompp? Is it related to the
topology mismatch, wrong mdp parameters, domain decomposition error,
shake/Lincs error or something else? There are so many possibilities and
unless you write the exact error statement issued by grompp it is
impossible for
Is there something wrong with my approach. FYI I took 8 SDS binders which
wraps around the fullerene molecule. I think I am missing out something
very trivial.
Any kind of help will be appreciated.
Soumadwip Ghosh
Research Fellow
IITB
India
--
Gromacs Users mailing list
* Please search
Hi,
this problem usually arises when there are more than one species of
a perticular kind is present in your conf.gro file. In your case you
have 85 potassium and 122 chloride ions in the input .gro file you
used while generating individual ion posre.itp files. However, in the
ions.itp file in
calculate those parameters from GROMACS?
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3439907/pdf/gks517.pdf
How can I show the time evolution of fraction of native contacts for my DNA
chain?
Sorry if I am asking for much. Thanks for your time in advance.
Regards,
Soumadwip Ghosh
Research Fellow,
IITB
calculate those parameters from GROMACS?
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3439907/pdf/gks517.pdf
How can I show the time evolution of fraction of native contacts for my DNA
chain?
Sorry if I am asking for much. Thanks for your time in advance.
Regards,
Soumadwip Ghosh
Research Fellow,
IITB
Hi,
Say your initial mdrun command for 30 ns were as follow
grompp_mpi -c npt.gro -p topol.top -n index.ndx -t npt.cpt -o md_0_1.tpr
and
mdrun_mpi -deffnm md_0_1
Then you should get the files such as md_0_1.xtc, md_0_1.log,
md_0_1.edr, md_0_1.cpt, md_0_1.trr and so on
Then you obtain a new
Hi,
the -hbn option in g_hbond in connection to your issue of determining
the hydrogen bond lifetime or stability does not tell you much. What you
should be looking at is running the g_hbond with -ac flag which gives you
the lifetime and H-bond formation energy between two groups specified by
As a said the -hbn option in g_hbond is probably not informative in your
case. First tell us what do you really want to observe? The no. of hydrogen
bonds between specific amino acid residues and your ligand binding sites?
If yes, use g_hbond with -num option that will give you the exact no of
density profile it will be a valid point in connection
with the comment from the reviewer? If this is the case, is it the
npt.edr or the md.edr file where I should look for the density? Any
opinion regarding this would be of great help.
Thanks and regards,
Soumadwip Ghosh
Research Fellow
IITB
India
with an appropriate response to the reviewer?
Sorry if I am asking for much. Thank you for your time in advance.
Regards
Soumadwip Ghosh
Research Fellow
IITB
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't
it will be a valid point in connection
with the comment from the reviewer? If this is the case, is it the
npt.edr or the md.edr file where I should look for the density? Any
opinion regarding this would be of great help.
Thanks and regards,
Soumadwip Ghosh
Research Fellow
IITB
India
--
Gromacs
Thanks for an early reply.
In the link provided I can see that CANION requires an Amber output file
whereas my output files are GROMACS generated and I used CHARMM 27 force
field for carrying out md simulations. Another thing is that I am a newbie
in computational studies and I really dont know
atoms and then obtain curves like
that of figure 7 using equation 2 of the above reference.
Thanks for your help in advance.
Soumadwip Ghosh
Research Fellow
IITB
India.
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
Hi,
Check the md.gro file. The box lengths in each dimension are given at
the end of the production run .gro file. Ideally, the box length or the
volume should not change (within error bars) provided that the NPT
equilibration step is carried out properly.
Soumadwip
--
Gromacs Users mailing
Hi,
Is there a possibility that your system is too small and thus the
domain decomposition can't take place within the 16 processor you are
using? Try to alter the number of terminals using -nt ( keep 1) option or
play around with decreasing the time step or increasing the box length.
Follow
how it works? Many thanks
in advance.
Soumadwip Ghosh
Research Fellow
IITB
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un
how it works? Many thanks
in advance.
Soumadwip Ghosh
Research Fellow
IITB
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un
time in advance
Soumadwip Ghosh
Research Scholar
IITB
india
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
Hi,
I have a question about the topology made by SwissParam which is
compatible with CHARMM 27 force field. I hate to bring the same thing up
again and again but I am really doubtful about some of the parameters
created by the above mentioned web server. I have built a topology for
fullerene
Hi,
I have a question about the topology made by SwissParam which is
compatible with CHARMM 27 force field. I hate to bring the same thing up
again and again but I am really doubtful about some of the parameters
created by the above mentioned web server. I have built a topology for
fullerene
asking for much.
Regards,
Soumadwip Ghosh
Research Fellow
IITB
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe
Hi,
did you specify the groups you made as energygroups in the nvt.mdp file?
What do u want to achieve with these index groups? If you want to find out
the non-bonding interactions among them, you must tag them as specific
groups in the .mdp file before issuing grompp.
Soumadwip
--
Gromacs
.
Regards,
Soumadwip Ghosh
Research Fellow
IITB
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https
Hi,
reconstruct both the .mdp (NVT, Md) files as follows-
tc_groups = Protein Non-protein
tau_t =0.1 0.1
ref_t =300 300
This should work.
Soumadwip
--
Gromacs Users mailing list
* Please search the archive at
Are you sure you are using the correct force field? Did you ignore any
warning given by grompp before doing mdrun for energy minimization?
Try altering the box size/ shape in the configuration file or and/or
reduce the time step. If the problem still persists may be there is
something wrong in the
Hi,
I am simulating a 5X5 carbon nanotube in the presence of nucleic acids
in Tip3P water. I have made this nanotube using VMD nanotube builder and
made the topology using pdb2gmx. Upto the energy minimization step every
thing was fine but when I proceed for energy minimization I get the carbon
Hi,
The mdp file has pbc= xyz in the last line. In the previous mail it was
written that pbc=full. Plaese ignore it.
Thanks and regards
Soumadwip
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
*
Hi Justin,
the snapshot I uploaded in the URL is of the SSDNA-CNT
system after energy minimization step not before it. I stripped off
water and ions from the system for the ease of visualization. I would
be grateful if you suggest me a possible way out.
Regards,
Soumadwip
Research
Thanks Justin for your quick reply. What are the correct non-bonding
settings for CHARMM to be used in the .mdp file?
Here is how the CNT molecule looks like prior to energy minimization.
pre energy min CNT
https://drive.google.com/file/d/0B7SBnQ5YXQSLX0dIOHZjT3p1Y2s/view?usp=sharing
I am not
Thank you very much for your help Justin. I really appreciate
I would like to bother you for one last time ( as of now ;). So, if I
am dealing with a non-trivial molecule like CNT or some
polyelectrolyte and I mainly intend to demonstrate the non-bonding
interactions with some nucleic acids (say
be highly obliged. Sorry if I am asking for much.
Soumadwip Ghosh
Research Fellow
IITB
India
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Thanks Justin for your insights.
So when I am making the topology of DNA via ppdb2gmx using CHARMM, the
parameters in the .itp files are not adequate and I should place them
manually everytime I make a molecule topology with pdb2gmx? In some of
my previous works actually the DNA molecule gave
Hi all,
I have a general query about PDB files. I have made a PDB file for a
carbon nanotube (15x15) using VMD which contains 1600 carbon atoms. As far
as I know, the PDB file should contain atom no. in lines 13-16 and the
residue id in line 18-20. Now,I obtained the pdb file from VMD as
Dear GMX users,
I am simulating some polyelectrolytes in the
presence of a large organic cation. I have made both the .itp files from
SWIISPARAM web server since I am using CHARMM27 force field. Next, I made
the topology file for GROMACS like this-
GROMACS topology
;
;
Ignore the previous incomplete mail.
Dear GMX users,
I am simulating some polyelectrolytes in the
presence of a large organic cation. I have made both the .itp files from
SWIISPARAM web server since I am using CHARMM27 force field. Next, I made
the topology file for
Thanks Justin as always for your help. Actually, the atomtype CR
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe
Plaese ignore the previous mail.
Thanks Justin for your help as always. Actually, the atomtype CR was
common to both the building units of the polymer as well as the cation
built by SWISSPARAM. I generally dont use maxwarn at all but I too
thought of the warning being not harmful since the
Hi,
U haven't mentioned the error bar of the resulting density of ethanol.
Moreover, what were the nvt and npt parameters? Without these it is
difficult to suggest a solution..
Cheers
Soumadwip
--
Gromacs Users mailing list
* Please search the archive at
Hello all,
I am trying to see what happens to the no. of Watson-Crick
hydrogen bonds between two parallel chains of a double stranded DNA on
incorporating a flat graphene sheet. The no of interchain H-bonds are
supposed to decrease with time. But I am not sure how to use g_hbond in
Hello all,
I am trying to see what happens to the no. of
Watson-Crick hydrogen bonds between two parallel chains of a double
stranded DNA on incorporating a flat graphene sheet. The no of
interchain H-bonds are supposed to decrease with time. But I am not
sure how to use g_hbond in
Hi all,
I have some general doubts about the use of an itp file built by
some software. I am studying the dynamics of a DNA in presence of a
graphene sheet. I am using now the CHARMM27 force field and have obtained a
graphene.itp file from PARAMCHEM where the atom types of the sp2 carbon
Dear Justin,
thanka 4 ur prompt reply. I checked that there was
another issue. I didnot modify the aminoacids.rtp file in order to
incorporate the new graphene.pdb atom types according to the force
field. It appears to me that the correct interaction is not arsising
because the
Hi all,
I am trying to see the unzipping of double stranded DNA on the
surface of graphene nanosheets. I am using GROMOS 53a5 force field and I
obtained a graphene sheet from ATB software. i obtained both the .itp as
well as the PDB from that site. Now, I proceeded for molecular dynamics
1 - 100 of 141 matches
Mail list logo