-users] air-water-interface
Thanks a lot for your answer.
So by increasing the z coordinate after solvated the system we induce
creation of a empty space above the solvated box.
After minimisation a few water molecules move above its new empty space
because their link are not strong enough.
2013/5
Hi all,
I am performing a simulation of protein at air/water interface.
For create an air-water interface I just expand the box in the z direction.
So,aAfter minimization we can noticed that water molecules moved out of
bulk water in the z direction.
Why you just need to expand the z-axis for
On 5/13/13 6:10 AM, Nawel Mele wrote:
Hi all,
I am performing a simulation of protein at air/water interface.
For create an air-water interface I just expand the box in the z direction.
So,aAfter minimization we can noticed that water molecules moved out of
bulk water in the z direction.
So we just compute an interface vacuum-water like the picture in attach in
increase the coordinate value of the z-axis of the box?
BUt I don't understand how just like that we creat an empty place and water
move to this place??
2013/5/13 Justin Lemkul jalem...@vt.edu
On 5/13/13 6:10 AM,
On 5/13/13 8:01 AM, Nawel Mele wrote:
So we just compute an interface vacuum-water like the picture in attach in
increase the coordinate value of the z-axis of the box?
The list does not accept attachments. If you want to post an image or file,
provide a public link to access it.
BUt I
Thanks a lot for your answer.
So by increasing the z coordinate after solvated the system we induce
creation of a empty space above the solvated box.
After minimisation a few water molecules move above its new empty space
because their link are not strong enough.
2013/5/13 Justin Lemkul
Dear Gromacs Specialists,
I want to make a system consists of one box of solvent (for example water) that
there is 100 surfactant molecules in it and water is in contact with air in
surface as same as we do in laboratory in beaker. But I don't know how should I
define this air-water interface
] air-water interface
Dear Gromacs Specialists,
I want to make a system consists of one box of solvent (for example water) that
there is 100 surfactant molecules in it and water is in contact with air in
surface as same as we do in laboratory in beaker. But I don't know how should I
define
Hi, everyone
I find that i used T and P coupling in water-air interface, that is the reason
my system imploded.
So i changed to NVT. But there are still fatal errors.
I have some questions concerning .gro file.
for example in spc216.gro, there are both + and - psotions. But in other
On 2/12/2010 12:30 AM, 铁锋 彭 wrote:
Hi, everyone
I find that i used T and P coupling in water-air interface, that is
the reason my system imploded.
So i changed to NVT. But there are still fatal errors.
I have some questions concerning .gro file.
for example in spc216.gro, there are both + and
10 matches
Mail list logo
