> Hi:
>
> I install GMX FFTW MPI in my own folders. And then i used a begin
> structure which performed well at other computers to test the GMX
> programme.
>
> What is strange to me is that the job can run well at begginning time but
> after a while the CPU was not still busy, and the output file
Hi:
I install GMX FFTW MPI in my own folders.
And then i used a begin structure which performed well at other computers
to test the GMX programme.
What is strange to me is that the job can run
well at begginning time but after a while the CPU was not still busy,
and the output
> Do you really want to remove the 1/r^6 term?
> Or do you want to make the force zero after the LJ minimum?
> In the second case you will have to use user defined tables.
> The manual explains how to do this.
>
> Berk.
Ooops, previously in the thread I attributed this to Erik. Sorry Berk.
Mark
> Dear users, I want to use another viewing software for my output file. Can
> I
> get my co-ordinates in a txt file from gromacs? I think the manual only
> gives the option of writing the co-ordiantes to a traj.trr file which
> cannot
> be opened by any text editors. Can I see these values of my c
> Dear users, Is there any way by which i can give a radius to my atoms. Are
> point particles the only option? I am using a user defined potential where
> i
> wish to give the atoms a radius, a definite volume.
This would only make sense if the potential for an atom was dependent on
the volumes o
Dear users, I want to use another viewing software for my output file.
Can I get my co-ordinates in a txt file from gromacs? I think the
manual only gives the option of writing the co-ordiantes to a traj.trr
file which cannot be opened by any text editors. Can I see these values
of my co-ordinates
Dear users, Is there any way by which i can give a radius to my atoms.
Are point particles the only option? I am using a user defined
potential where i wish to give the atoms a radius, a definite volume.
Thanks in advance,
Karamyog,
Undergraduate student,
IIT kharagpur.
__
> It seems that you can modify the following line in the function
> *mk_nbfp() in force.c and achieve what you want.
>
> C6(nbfp,atnr,i,j) = idef->iparams[k].lj.c6; (it is in line 117
> of force.c in version 3.3)
>
> and change it to
>
> C6(nbfp,atnr,i,j) = 0;
>
> This will
> Hello GMX users,
>
> (this may be more of a tcsh question, but here goes anyway).
>
> I'm trying to write a script to go through some trajectories and
calculate hbonding. It looks like this:
While it is possible to do these things, it's rarely worth going to
contortions with "here documents" wh
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