susan james wrote:
here's a bit more(below) of the make build that failed.
I've captured the last lines.
I think it may indeed have something to do with gcc4.
mpicc is in the path.
I'm wondering if I should set this variable:
CC=gcc4
instead of
CC=mpicc
any ideas on this?
>
you do want to u
here's a bit more(below) of the make build that failed.
I've captured the last lines.
I think it may indeed have something to do with gcc4.
mpicc is in the path.
I'm wondering if I should set this variable:
CC=gcc4
instead of
CC=mpicc
any ideas on this?
===
susan james wrote:
Hello,
I'm new to this list and hope I can get some help.
I'm seeking help with installing double precision gromacs-3.3
on Centos-4 linux.
I'm using Lam-7.1.2 built with gcc4.
I built fftw with this configure string which succeeded:
./configure --prefix=/usr/local/fftw301-d
susan james wrote:
Hello,
I'm new to this list and hope I can get some help.
Thanks for the good help request - lots of pertinent information can
only improve your chances of getting help!
the gromacs make fails. the complete log is too large to send.
and, more precisely, here's where m
Nicolas SAPAY wrote:
Hello everybody,
I've got an awful doubt on how the Urey-Bradley (UB) term is taken into
account in the potential energy. When an angle has got regular and UB
parameters, how this will appear in the .edr file?
If you have a force field with both angle function 1 and angle
Hello everybody,
I've got an awful doubt on how the Urey-Bradley (UB) term is taken into
account in the potential energy. When an angle has got regular and UB
parameters, how this will appear in the .edr file? The angle energy will
only appear in the UB term only or it will be splitted between Ang
Hello,
I'm new to this list and hope I can get some help.
I'm seeking help with installing double precision gromacs-3.3
on Centos-4 linux.
I'm using Lam-7.1.2 built with gcc4.
I built fftw with this configure string which succeeded:
./configure --prefix=/usr/local/fftw301-double --enable-threa
toma0052 wrote:
Hello,
I am simulating a lipid bilayer system, and am having some trouble
understanding the pressure output. When I run a simulation, even when I do
not add any perturbations or fix any atoms, the pressure oscillations are
quite large. The temperature coupling seems fine.
Hello,
I am simulating a lipid bilayer system, and am having some trouble
understanding the pressure output. When I run a simulation, even when I do
not add any perturbations or fix any atoms, the pressure oscillations are
quite large. The temperature coupling seems fine. After about 1ps, t
sangeeta kundu wrote:
Dear All,
I do not know whether I am interrupting you again and again by
asking the same question, but I am helpless , I can not detect my fault,
When I run the program DSSP it works fine, but while executing do_dssp
or my_dssp (as suggested by Yang) the progr
Joern Lenz wrote:
> hi guys.
> can anyone tell me if there is a loss of information when i convert a trr
> file
> into a less-storage-consuming xtc file ?
> can i reconevrt the xtc file into trr again and then have no loss of
> information ?
> thanks for a very short answer
no
;-)
Bert
___
9 feb 2007 kl. 14.51 skrev Joern Lenz:
hi guys.
can anyone tell me if there is a loss of information when i convert
a trr file
into a less-storage-consuming xtc file ?
Yes. The online docs state: "The trajectories are written using a
reduced precision algorithm which works in the followi
hi guys.
can anyone tell me if there is a loss of information when i convert a trr file
into a less-storage-consuming xtc file ?
can i reconevrt the xtc file into trr again and then have no loss of
information ?
thanks for a very short answer
Greetings
Joern
__
...just as a comment since i am not using on of the following but:
Isn't scientificlinux based on redhat? Packages from there should be very easy
to install with a few restrictions.
Cheers
Martin
___
gmx-users mailing listgmx-users@gromacs.
Hi Sangeeta,
Let me ask you few questions in order to solve the problem.
Are you sure your do_dssp prog were running or it was hanged?
To make sure please try using verbose output using -v option.
Is your computer shared among too many people?
What is the file permission status of dssp?
To f
Dear All,
I do not know whether I am interrupting you again and again by
asking the same question, but I am helpless , I can not detect my fault, When I
run the program DSSP it works fine, but while executing do_dssp or my_dssp (as
suggested by Yang) the program seems to be never
The below-mentioned lines (from forum) do not work for
me!! I am dealing with DMPC instead of POPC and I hope
that is not making any difference!!
kindly help,
Priyanka S.
""Hu Ugur,
actually you don't have to care to run the lipid pdb
by Tieleman
through
pdb2gmx at all - just copy the respectiv
Dear all,
I want to use lipid.itp & dmpc.itp for a bilayer
simulation, and I have
gathered this information so far that one has to
manually modify these itp
files in order to use the latest force fields, ie,
G43a2 etc.
Does this include lipid.itp file too which involves
various lipid-GROMOS
inter
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