Hi Anu,
Since .xtc doesn't store velocities, its a much more compact trajectory
than it's .trr counterpart, i.e. it has a smaller size. Also, .xtc is more
easier on your computer RAM than the .trr file, during visualizing or
analyzing using the .xtc trajectories.
If you are looking to save disk
Hi Anu,
Again that is up to you. I do not save a full precision file for my
analysis. In the infinite disk space (and time!) limit of course you
would like to have veolcities, forces, and positions of all atoms very
frequently. However, if you do not foresee any analysis requiring
velocities
Hi,
This are all questions that mostly only you can answer.
On 18/08/15 12:42, anu chandra wrote:
Dear Gromcas users,
I am planning to do microsecond long simulation of membrane-protein system
and I have ~100,000 atoms in the systems. Since I am trying for microsecond
long simulations and I
Dear Gromcas users,
I am planning to do microsecond long simulation of membrane-protein system
and I have ~100,000 atoms in the systems. Since I am trying for microsecond
long simulations and I have a quiet large system, it can generate large
amount of data and in this regard I would like to
Hi Anu,
1) It really depends on what kind of analysis you are doing. If you are,
for example, studying bio-molecular interactions that take place over
microsecond long timescales then saving trajectories every 200-500 ps is
advisable. I myself do receptor-membrane atomistic simulations with a
Many thanks for your suggestions.
On Tue, Aug 18, 2015 at 12:52 PM, Ganesh Shahane ganesh7shah...@gmail.com
wrote:
Hi Anu,
1) It really depends on what kind of analysis you are doing. If you are,
for example, studying bio-molecular interactions that take place over
microsecond long
