Hi Omer,
We are aware of your work with Dr. Agmon, and I believe Dr. Luzar has
spoken with him about it. I don't understand it enough to say much,
but I don't think we have substantive disagreements with it. Of
course, the questioner was asking about the implementation of the
Luzar mode
From: Laercio Pol Fachin <[EMAIL PROTECTED]>
Date: September 30, 2008 9:50:48 AM EDT
To: gmx-users@gromacs.org
Subject: [gmx-users] Hydrogen Bond Lifetime
Reply-To: [EMAIL PROTECTED], Discussion list for GROMACS
users
Hi, all.
I am analyzing the hydrogen bond lifetime of water molecules
Well, from a simulation standpoint these systems are usually regarded
as having identical structures at a classical level; the dynamics are
a bit slower due to the heavier D vs. H, but this does not affect the
solution structure. The force fields are identical except for the
heavier mass.
On Sep 9, 2008, at 3:31 PM, David van der Spoel wrote:
Christopher Daub wrote:
On Sep 9, 2008, at 12:43 PM, David van der Spoel wrote:
Christopher Daub wrote:
On Sep 9, 2008, at 2:53 AM, David van der Spoel wrote:
Christopher Daub wrote:
Hey again!
The install of gromacs 3.3.3 on HP-UX is
On Sep 9, 2008, at 12:43 PM, David van der Spoel wrote:
Christopher Daub wrote:
On Sep 9, 2008, at 2:53 AM, David van der Spoel wrote:
Christopher Daub wrote:
Hey again!
The install of gromacs 3.3.3 on HP-UX is mostly working fine,
but I'm getting some weird behaviour from grompp whe
On Sep 9, 2008, at 2:53 AM, David van der Spoel wrote:
Christopher Daub wrote:
Hey again!
The install of gromacs 3.3.3 on HP-UX is mostly working fine, but
I'm getting some weird behaviour from grompp where it doesn't set
the output filename correctly. Here is the grompp o
Hey again!
The install of gromacs 3.3.3 on HP-UX is mostly working fine, but I'm
getting some weird behaviour from grompp where it doesn't set the
output filename correctly. Here is the grompp output from when I run
the demo program, for example (the demo works fine until it gets to
this
that finally worked. Whew!
I should try to get it working with either the fast Fortran stuff or
the assembler loops for Itanium as well, but that's enough fighting
with compilers for today...
Thanks again,
Chris.
On Sep 5, 2008, at 1:53 PM, David van der Spoel wrote:
Christopher
tor/speptide/Makefile
config.status: creating share/template/Makefile
config.status: creating share/top/Makefile
config.status: creating share/html/Makefile
config.status: creating share/html/images/Makefile
config.status: creating share/html/online/Makefile
config.status: creating man/Makefile
Hello list,
I was pretty easily able to compile gromacs on a Linux cluster, but
now I'm having some problems installing gromacs 3.3.3 on an Itanium
computer running HP-UX 11.23. I'm compiling without MPI for now;
maybe later once I get it working without!
I ran ./configure after telling
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