r:
hi (-1000.00) <= lo (0.00)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
Could you please help me?
Thanks
Andrea
--
¯¯¯¯
Andrea Carotti
Dipartimento di Chimica e Tecnologia del
Hi all,
I've already simulated 27 organic molecules in a cubic solvent box. Now
I would like to calculate the SAS of this system. I've a tpr and a trr
with only the molecules inside (without water).
I'm using gromacs 4.0.5.
I've added the box dimension infos to the trr using the command:
trjconv -f
Dear Dr. Wassenaar,
many thanks for your kind reply.
Andrea
--
Andrea Carotti
Dipartimento di Chimica e Tecnologia del Farmaco
Università di Perugia
Via del Liceo, 1
06123 Perugia, Italy
phone: +39 075 585 5169
fax: +39 075 585 5161
www http://rpg.unipg.it
personal www
Hi all,
perhaps a silly question but i didn't find the correct way to calculate
the variance explained by each eigenvec in ED analysis.
Could someone point me out to a correct tool/option to use.
I'm using gmx v3.3.
Many thanks
Andrea
--
¯¯¯¯¯¯¯¯
Andrea Carotti
Dipar
Hi all,
I would like to have a txt file from an xpm matrix generated by g_rms or
g_cluster. Someone has already done this?
I've seen in the previous posts some hints about hacking the code or
scripts usefull for g_covar...but I'm not so confortable and expert to
do such things without a step by ste
> So does the -Rmat option not produce a human-readable text file?
Hi, unfortunately I can't see this option in g_rms.
I'm using the v 3.3.1 and also on the reference page online there is not
-Rmat. Am i missing something?
Thanks
Andrea
___
gmx-users ma
-f 2200.pdb -f2 33.pdb -s ref.pdb -n -o -m -bin
I obtain a rmsd.xvg with 2 columns. So, which is the meaning of that value? a
mean of all the rmsd calculated for that frame in respect to the other 33 refs?
Thanks
Andrea
--
Andrea Carotti
Dipartimento di Chimica e Te
Hi,
> You should be getting such a 2200x33 matrix. My guess is that the
> command line or files that you're using are not what you think they
> are :-)
my command line is
g_rms -f 2200.pdb -f2 33.pdb -s ref.pdb -n -o -m -bin
Note that the pdbs (traj and ref) have the same number of atoms (same
Hi and thanks for answering to my previous question.
Now I'm calculating the rmsd between two trajectories (-f2 option).
One is made by 2200 frames and the other has 33 frames..Now I've some
doubt about the output (rmsd.xvg), cause this file has only two columns
with 2200 rows ...i was imaging that
, but it asks me however for a group for the LSfitting..could
someone explain me this behaviour?
Is my procedure correct for my purpose? Is normal that g_cluster does
not accept the -fit option?
Thanks
Andrea
--
¯¯¯¯¯¯¯¯
Andrea Carotti
Dipartimento di Chimica e Tecnologia del
Hi all,
I've performed my MD simulations using the charmm FF and NAMD (so
pdb,psf and dcd files). Now i would like to use the great GMX analysis
tools. I've successfully converted the dcd file in trr (using catDCD).
Now the next step I'd like to do is the psf to top conversion. I've seen
on the vmd
Hi all,
I have found this interesting option in g_hbond, and I would like to
know something more about it. How does it work? Which is the difference
with other tools like g_dist?
Thanks to all
Andrea
___
gmx-users mailing listgmx-users@gromacs.org
ht
The problem is that i don't have an energy file cause this time I'm
using gromacs only for analyze my trajs...so I don't know how to make
the plot you suggested. Now perhaps I've found a workaroud using trjconv
with the option -box 1 1 1 set, but I' don't know if this could be
correct.
(I've checke
> Is it correct? Did you plot the box volume as a function of time?
> You can use g_hbond for different stretches of the trajectory and
> combine the results manually.
> --
Thanks for the fast reply.
I'm only trying to monitor the hbond formation with the " basic" command
g_hbond -f m93_newtraj.t
Hi all,
I'm beginning to analyze my trajectories, everything works fine with
(g_rmsf, g_saltbr ...) but when i try to use g_hbond I receive this
error:
--
Program g_hbond, VERSION 3.3.1
Source code file: gmx_hbond.c, line: 631
Fatal error:
Your computational box has shrunk too much.
g_
Hi all gmxers,
I'm trying to analyze an amber dynamic (v.8) with the gromacs tools
(last version). Sorry in advance for the long message.
To do so, I'm trying to generate also a tpr file (needed by some tools).
My procedure is being to convert all the MD in multiple pdb format.
So I have extracted
From: "Carsten Kutzner" <[EMAIL PROTECTED]>
To: "Discussion list for GROMACS users"
Sent: Wednesday, April 19, 2006 2:15 PM
Subject: Re: [gmx-users] Paralellization limit?
Hi Andrea,
Andrea Carotti wrote:
Hi all,
I'm trying to simulate a system with two identical pr
Hi all,
I'm trying to simulate a system with two identical proteins (42aa each one),
solvent spc (18430 mols) and 6 ions NA+...for a total of ~56100 atoms.
Now the "problem" is that if I run the MD on 4 nodes everything works fine,
but when I try to use 6 or 8 cpus the process stops on the mast
Hi all,
I've another question, in the manual (page 39) a REMD calculator is
mentioned.
Where is it? I've tried to search it on the website without success.
Thanks again
Andrea
___
gmx-users mailing listgmx-users@gromacs.org
http://www.gromacs.
Thanks to all for the quick clarifications.
Andrea
- Original Message -
From: "Xavier Periole" <[EMAIL PROTECTED]>
To: "Discussion list for GROMACS users"
Sent: Tuesday, April 11, 2006 1:55 PM
Subject: Re: [gmx-users] replica exchange doubt
Andrea Carotti
Hi all gmx-ers,
I have a doubt concerning the REMD setup. Let's say I want to use 12 cpus to
make a REMD at 2 different temp 300 and 400K of the same system.
Should I prepare every tpr file with the -np option set to 6?
and then run the mdrun with -np 12 -multi -s 300.tpr 400.tpr -replica
X -re
Hi,
Here http://www.gromacs.org/documentation/howtos/mpich_howto.html you'll
find an interesting solution for you..
Bye
Andrea
- Original Message -
From: "Shankar Prasad Kanaujia" <[EMAIL PROTECTED]>
To: <[EMAIL PROTECTED]>
Cc:
Sent: Monday, March 27, 2006 8:03 AM
Subject: [gmx-users]
Hi all,
I am a bit confused about some points on the manual (section 6.1, manual
3.2). I f i define two groups: one that will be pulled and the other as
reference group; then the force constant and the rate, must i define also
the afm_dir and the afm_unit? In my mind, if i define two groups (ce
-users] Gromacs 3.3 manual
Andrea Carotti wrote:
Hi all,
I'm trying to create the manual from the cvs repository suing the
command:
cvs -z3 -d :pserver:[EMAIL PROTECTED]:/home/gmx/cvs co manual
and then using the README file on that dir created. But I'm encountering
a lot of errors a
Hi all,
I'm trying to create the manual from the cvs repository suing the command:
cvs -z3 -d :pserver:[EMAIL PROTECTED]:/home/gmx/cvs co manual
and then using the README file on that dir created. But I'm encountering a
lot of errors and problem ending with a creation of an unreadable pdf.
I'm u
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