Hu Zhongqiao wrote:
Dear all,
I wonder if the drift velocity has been removed from calculating the
temperature for a non-equilibrium MD in which a directional movement for
a group exists due to external force applied.
Yes it is. Please check the source code in src/mdlib/update.c
On
Dear all,
I wonder if the drift velocity has been removed from calculating the
temperature for a non-equilibrium MD in which a directional movement for
a group exists due to external force applied.
One paper, entitled "Why are carbon nanotubes fast transporters of
water?" (Joseph and Aluru
Hi,
I am traveling and don't have time to answer this now, nor am I
responsible for the tutorial you mention. I also only usually answer
questions like this on the gromacs users list, not in my personal
e-mail.
I suggest you direct your e-mail to the Gromacs users list (which I am
ccing on this)
You have to write a new index file.
Marcus
himanshu khandelia wrote:
> Hi,
>
> While using trjconv and the like, it is possible to select multiple
> groups and write out their trajectory (for example, proteins AND ions)
> ? Or does one have to write a new index file to be able to do this ?
>
>
Hi,
While using trjconv and the like, it is possible to select multiple
groups and write out their trajectory (for example, proteins AND ions)
? Or does one have to write a new index file to be able to do this ?
Thank you very much,
-Himanshu
___
gmx-
Hi Mauro,
The .top says it all: you haven't specified parameters. Just listing
the bonds, angles and dihedrals in the .rtp file is not enough. You'll
have to assign parameters to them. Check the entries (notably PRO and
ACE) in the .rtp file of your choice...
Cheers,
Tsjerk
On Feb 11, 2008 12:0
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