Nice trick - I didn't realise you could chain and group sed regular
expressions that way!
Neither did I know pdb2gmx had an .arn database.
That's two things I've learned... Can I go home now? :-D
Mark
On Mar 10, 2014 7:32 AM, Tsjerk Wassenaar tsje...@gmail.com wrote:
cat $pdbfile | sed
On 3/10/14, 2:45 AM, Nidhi Katyal wrote:
Thank you Mark and Justin.
Now, I have carried out simulations using PME electrostatics and using all other
parameters (except gromos 96 43a1 ff used) as suggested in
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/
The
It depends. Google knows a fair bit about constant pH md simulation
Mark
On Mon, Mar 10, 2014 at 10:29 AM, MUSYOKA THOMMAS
mutemibiochemis...@gmail.com wrote:
Dear Users,
I am doing MD simulations involving lysosomal proteins catalases and small
organic compounds and would be glad to know
Hello all,
I was simulating a mixture of water and carbon-di-oxide for 20ns in one
node with 32 cores. After completion of 20ns run' I extended it for further
15ns with tpbconv as follows-
tpbconv -s 20ns_old.tpr -extend 15000 -o 15ns_new.tpr -cpi state.cpt
mdrun -s 15ns_new.tpr -o
Please always report at least your GROMACS version!
tpbconv does not take a -cpi argument, so if that is really your command
line, then it is not doing what you think it is doing. Then mdrun has no
option but to re-start from the only frame it knows about - the one from
which you originally
To test swiss param parameters, I have generated *.pdb and *.itp files from
it. In the genbox command, I have used -ci *.pdb -nmol 2.
I have included *.itp in the topology as:
; Include Position restraint file
;#ifdef POSRES
;#include posre.itp
;#endif
;Include ligand topology
#include
Probably you will see that your ligand.itp has an [atomtypes] entry as well
as a [molecule] entry, and the former cannot follow any instance of the
latter. Such an .itp file must be #included to create the first molecule.
You have your protein [molecule] above the #include ligand.itp at the
Thanks Mark for your reply,
I am using gromacs version 4.6.3 with single precision.
Also I used state.cpt in mdrun , not in the tpbconv. I apologise for my
typing mistake.
So the command line was as follows-
tpbconv -s 20ns_old.tpr -extend 15000 -o 15ns_new.tpr
mdrun -s 15ns_new.tpr -o
I want to generate a .gro file for a coarse-grained model of a single DLPC
lipid. I learned I can used the insane.py script on martini website.
This is the input command I used:
python insane.py -d 1 -x 1 -y 1 -z 3 -l DLPC -asym 1 -sol 0 -o dlpc.gro
Yes I get an output but I don't think I have