Hi all,
There was a power outage which affected the www.gromacs.org server. The
system is being fixed at the moment and therefore unreachable. We expect
it to be online soon though.
Cheers,
Rossen
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gmx-users mailing listgmx-users@gromacs.org
Hi, I am a Phd student studying polymer membranes.
I have installed Gromacs version 4.5.2 on our department cluster and attempted
to run a simulations on a DPPC bilayer membranes taken from the tielleman
website.
I have set the system up in an NPT ensemble using a semi-isotropic pressure
Dear gromacs users,
I want to calculate water molecules residence time on a certain groups of a
ligand. I found in gromacs exercises how to do it:
https://extras.csc.fi/chem/courses/gmx2004/exercises/index.html
To get water residence time I need:
1) Obtain hbac.xvg, using this command: g_hbond
Selina Nawaz skrev 2011-03-02 11.54:
Hi, I am a Phd student studying polymer membranes.
I have installed Gromacs version 4.5.2 on our department cluster and
attempted to run a simulations on a DPPC bilayer membranes taken from
the tielleman website.
I have set the system up in an NPT ensemble
On 2011-03-02 09.44, Mikhail Stukan wrote:
David,
What should not be working in the current version?
Do you mean that any polarizable model (water for example) can run on a single
processor only?
I am currently using the model by Roux et al. for NaCl solution in SWM4-NDP
model and everything
Hi all,
I have performed a simulation where for an atomtype, I accidentally put
'B' instead of 'A' which stands for 'atom'. The manual doesn't mention
any 'B''s for particle type, (it mentions A,S,V and D). I have then
corrected this (replaced B with A) and obtained a totally different
On 2/03/2011 11:37 PM, Erik Marklund wrote:
Selina Nawaz skrev 2011-03-02 11.54:
Hi, I am a Phd student studying polymer membranes.
I have installed Gromacs version 4.5.2 on our department cluster and
attempted to run a simulations on a DPPC bilayer membranes taken from
the tielleman
Hi,
I am trying to simulate hexopyronase using OPLS-AA forcefield
using parameters from the paper:
An improved OPLS?AA force field for carbohydrates, 2002 by Gunsteren.
The set of torsional angle parameters in the paper are given in
Kcal/mol, but because I am using OPLS-AA I would need
Hi,
I followed the tutorial -
http://www.gromacs.org/Documentation/How-tos/Adding_a_Residue_to_a_Force_Field
for
updating the Charmm FF for my modified residue ..
I added the residues to the .rtp file , then I added the new atom types in
.atp file ,
The compound has some linkage with serine and
Hello,
I am getting following error while installing PLUMED for gromacs
Please suggest if someone has succesfully installed PLUMED on GROMACS-4.5.3.
The error is as below:
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