Hi Everyone,
I am having an awkward situation. I want to use g_density to get the
density profile of a lipid bilayer. At first glance, it looks like a
trivial task. But for my case, it's not because I have conflicting atom
names from two different molecules. I am using GROMOS 53a6. In DPPC
Hi All,
I am simulating a system of lipopeptides embedded into a lipid bilayer. I
have a question about how g_membed works.
My bilayer has three kinds of lipids. Let's call them lipid_1, lipid_2,
lipid_3. Sodium ions are used to balance the charges. When I invoke
g_membed, it will ask for which
it is more specific
than Re: Contents of gmx-users digest...
Today's Topics:
1. Aw: [gmx-users] Umbrella sampling - position restraints
(lloyd riggs)
2. Use pull code to restrain the COM (Bin Liu)
3. Re: Use pull code to restrain the COM (Justin Lemkul)
4. Re: Trying to replicate
Hi All,
I would like to restrain the COM of a molecule, say a protein, in my
simulation. I found the pull code can do the job. However, I am not sure
about several parameters in the .mdp file.
For example, if I want to restrain the COM of the protein in only z
direction, but not rigidly, I can
10, 2013 at 9:13 AM, Bin Liu fdusuperstr...@gmail.com wrote:
Hi All,
For the convenience of visualization, I need to remove the jump of one
component (say a protein) of the system at the boundary. I don't need to,
or say I need not to remove the jump of the other components (say a lipid
Hi all,
If my understanding is correct, GROMACS parallelization and acceleration
page indicates AVX2 SIMD intrinsics can offer a speed boost on a Haswell
CPU. I was wondering how much performance gain we can expect from it. In
another word, what's the approximate speed increase if we run a
Hi All,
For the convenience of visualization, I need to remove the jump of one
component (say a protein) of the system at the boundary. I don't need to,
or say I need not to remove the jump of the other components (say a lipid
bilayer), since otherwise the system will look falling apart. I
Hi All,
In GROMACS 4.6.x series, Verlet cutoff scheme is introduced to enable
OpenMP parallelization and GPU acceleration. Then some new run parameters
are introduced to control the use of Verlet cutoff scheme. However, I
noticed the GROMACS manual doesn't give in-depth knowledge on some
Dear Mark,
Could you elaborate on your answer? In my group cutoff scheme, I used
ns_type = grid ; search neighboring grid cels
nstlist = 5 ; 10 fs
rlist = 1.3 ; short-range neighborlist cutoff (in nm)
rcoulomb= 1.3 ;
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