The simulation box contains just water molecules
** water.pdb **
ATOM 1 OW SOL 1 19.350 2.371 0.000 0.00 0.00
ATOM 2 HW1 SOL 1 18.600 2.951 0.000 0.00 0.00
ATOM 3 HW2 SOL 1 20.100 2.951 0.000 0.00 0.00
The simulation box contains just water molecules
** water.pdb **
ATOM 1 OW SOL 1 19.350 2.371 0.000 0.00 0.00
ATOM 2 HW1 SOL 1 18.600 2.951 0.000 0.00 0.00
ATOM 3 HW2 SOL 1 20.100 2.951 0.000 0.00 0.00
Hi Marc,
I think that -zeroq ignores the indexing. Using an index will extract a .tpr
for the index group only, which is not what you want. There is no simple way
to do what you want (using tpbconv). You'll have to modify the charge in the
.top file and generate a new .tpr
Cheers,
Tsjerk
On Sep
Hello,
I'm trying to turn off a Na+ charge using tpbconv in 4.5.4. There is only
one Na+ counterion in my simulation. I create an index file, run tpbconv, and
my output file looks like the following:
[mcharend@xanadu C4_IS]$ tpbconv -s md.tpr -o mdn.tpr -n index.ndx -zeroq
Thanks. Actually I applied just because the tutorial said so :(
What I need is the structures only, I googled, but did not obtain useful
information about Gromacs with REMD. Maybe I need to read the manual again
:(
I am totally fresh to MD simulation, just worked on this for 1 week ...
On Thu, S
On 30/09/2011 2:50 AM, Liu, Liang wrote:
After running for more than 12 hours, the REMD simulation is completed
and what I get is 50 log, 50 trr, 50 cpt and 50 tpr files.
Yep. One for each simulation.
Not sure if the result is reasonable.
Justin told you yesterday they would not be, because
Hi santhu,
maybe the differecence you observed depend by the xpm format.
In the xpm each cell is represented by one character that, in turn, is
represented as a color by xpm2ps.
Therefore the character count cannot be infinite so each character can
represent a range of RMSD cell.
In my opinion
Hello,
I am using g_cluster to cluster trajectories.
The exact command I am using is : g_cluster -s protein.pdb -f all.trr -n
index.ndx -o rmsd-clust.xpm -method gromos -cutoff 0.07 -wcl 250. This
command gives me 145 clusters.
This command writes out a rmsd-clust.xpm, which is the RMSD distance
Dear users
The simulation box contains just water molecules
Commands
pdb2gmx -f water.pdb -posrefc 0
Force Field : AMBER99SB-ILDN - Water TIP3P
editconf -f conf.gro -bt cubic -box 5 5 5
genbox -cp out.gro -cs spc216.gro -o 5.gro -p topol.top
grompp -f min.mdp -c 5.gro -p topol.top
mdrun
Sarina wrote:
Hello,
I made a coordinate file of an iron complex and I tried to make the .top file by
entering:
g_x2top -f LFe.xyz -o LFE.top
and the error I got out was:
"Could only find a forcefield type for 66 out of 74 atoms"
where 4 out of those 8 are atoms attached to the metal and the
ashutosh shandilya wrote:
Dear Users
I have plotted contact map for protein and ligand bind complex I want to
plot the difference map for that. Although I have extracted coordinates
from the plot but I am unable to make the two dimesntional plot for the
differnce of contact map.
Any help r
Hello,
I made a coordinate file of an iron complex and I tried to make the .top file by
entering:
g_x2top -f LFe.xyz -o LFE.top
and the error I got out was:
"Could only find a forcefield type for 66 out of 74 atoms"
where 4 out of those 8 are atoms attached to the metal and the metal itself.
I f
Dear Users
I have plotted contact map for protein and ligand bind complex I want to
plot the difference map for that. Although I have extracted coordinates from
the plot but I am unable to make the two dimesntional plot for the differnce
of contact map.
Any help regarding this would be useful.
Th
After running for more than 12 hours, the REMD simulation is completed and
what I get is 50 log, 50 trr, 50 cpt and 50 tpr files.
Not sure if the result is reasonable.
I tried to analyze the result, and after applying demux.pl, two
files replica_index.xvg replica_temp.xvg are obtained.
My questi
After running for more than 12 hours, the REMD simulation is completed and
what I get is 50 log, 50 trr, 50 cpt and 50 tpr files.
Not sure if the result is reasonable.
I tried to analyze the result, and after applying demux.pl, two
files replica_index.xvg replica_temp.xvg are obtained.
My questi
Dear Justin,
Thank you very much for your immediate reply and your
help.
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Please
Dear Gmx users,
I am
studying the interaction between the tubulin protofilaments arranged
in parallel. For this operation, I have considered a tetramer and a dimer from
two protofilaments
respectively (say PRO-1 and PRO-2), tetramer in PRO-1 and a dimer in
PRO-2. I want to
move the dimer of
On 30/09/2011 12:07 AM, oguz gurbulak wrote:
Dear All,
I'm trying to use some gmx 4.5 tools like g_rdf, g_order, g_msd,
g_hbond. To do it I composed a top file using psf and dcd files with
topotools1.2 in vmd and generated a tpr file but also I saw some notes
below on terminal. Do any of thes
Dear All,
I'm trying to use some gmx 4.5 tools like g_rdf, g_order, g_msd, g_hbond. To do
it I composed a top file using psf and dcd files with topotools1.2 in vmd and
generated a tpr file but also I saw some notes below on terminal. Do any of
these notes will cause a problem when making analys
Am Do, 29.09.2011, 01:38 schrieb Mark Abraham:
> If the MPI configuration allows physical processors to be
> over-allocated, then GROMACS is none the wiser.
Over-allocation is the default in Open MPI[1]. So it's technically
possible to run 50 MPI processes on 2 cores. Whether or not this is a good
Ravi Kumar Venkatraman wrote:
Dear All,
I am using OPLSAA forcefield for generating methanol
solvent box. The methanol.pdb/methnaol216.gro that is available in
/tutor directory of gromacs is for united atom. Please tell me
where I can get the methanol coor
Dear All,
> I am using OPLSAA forcefield for generating methanol solvent
> box. The methanol.pdb/methnaol216.gro that is available in /tutor
> directory of gromacs is for united atom. Please tell me where I can get the
> methanol coordinates for All Atom. Can I use *.gro file that
Dear All,
I am using OPLSAA forcefield for generating methanol solvent
box. The methanol.pdb/methnaol216.gro that is available in /tutor
directory of gromacs is for united atom. Please tell me where I can get the
methanol coordinates for All Atom. Can I use *.gro file that can be g
Dear users
The simulation box contains just water molecules
Commands
pdb2gmx -f water.pdb -posrefc 0
Force Field : AMBER99SB-ILDN - Water TIP3P
editconf -f conf.gro -bt cubic -box 5 5 5
genbox -cp out.gro -cs spc216.gro -o 5.gro -p topol.top
grompp -f min.mdp -c 5.gro -p topol
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