On 2011-03-12 17.36, Denny Frost wrote:
It won't take zero with the berendsen thermostat, but I only wish to do
weak coupling for now. Yes, I only specified the two values for
semiisotropic. What I'm asking is will this setup only do z-pressure
coupling?
http://manual.gromacs.org/current/onli
It won't take zero with the berendsen thermostat, but I only wish to do weak
coupling for now. Yes, I only specified the two values for semiisotropic.
What I'm asking is will this setup only do z-pressure coupling?
On Sat, Mar 12, 2011 at 9:32 AM, David van der Spoel
wrote:
> On 2011-03-12 17.28
On 2011-03-12 17.28, Denny Frost wrote:
No, it requires six, acutally, for aniisotropic coupling. I decided to
use semi-isotropic coupling with the xy compressibilities set to 4.5e-15
(it won't accept 0). This should keep the walls parallel to the z axis
from moving and accomplish the same thin
No, it requires six, acutally, for aniisotropic coupling. I decided to use
semi-isotropic coupling with the xy compressibilities set to 4.5e-15 (it
won't accept 0). This should keep the walls parallel to the z axis from
moving and accomplish the same thing. Does this sound right?
On Sat, Mar 12
On 2011-03-12 17.17, Denny Frost wrote:
Thanks for answering that question about dispersion, that makes sense.
Also, The values I currently get with NPT are around 58 mN/m, while the
average values I get for NVT are around 16 mN/m, but with a variance of
nearly 100% of that value. I'm beginning
Thanks for answering that question about dispersion, that makes sense.
Also, The values I currently get with NPT are around 58 mN/m, while the
average values I get for NVT are around 16 mN/m, but with a variance of
nearly 100% of that value. I'm beginning to see why you only do pressure
coupling i
On 2011-03-12 16.59, Denny Frost wrote:
Is that using anisotropic pressure coupling?
yes.
just try it
On Sat, Mar 12, 2011 at 8:55 AM, David van der Spoel
mailto:sp...@xray.bmc.uu.se>> wrote:
On 2011-03-12 16.45, Denny Frost wrote:
I have run NPT simulations using isotropic and
Is that using anisotropic pressure coupling?
On Sat, Mar 12, 2011 at 8:55 AM, David van der Spoel
wrote:
> On 2011-03-12 16.45, Denny Frost wrote:
>
>> I have run NPT simulations using isotropic and semiisotropic coupling
>> with the same results. I have never done coupling in just one direction
On 2011-03-12 16.45, Denny Frost wrote:
I have run NPT simulations using isotropic and semiisotropic coupling
with the same results. I have never done coupling in just one direction
though, how do you do this?. I have never used Dispersion corrections.
It seems to me that this would help, rathe
I have run NPT simulations using isotropic and semiisotropic coupling with
the same results. I have never done coupling in just one direction though,
how do you do this?. I have never used Dispersion corrections. It seems to
me that this would help, rather than hurt though since, as Aldi said, i
David,
I have a question that is still related to your reply. If the bulk
liquid NPT and the interfacial liquid-vapor NVT simulations are
performed using dispersion corrections to the pressure and energy,
while the intefacial liquid-liquid NPAT simulation don't use any
correction, can we say that
On 2011-03-12 06.09, Denny Frost wrote:
I am running MD simulations on Liquid/Liquid interfaces and measuring
the interfacial tension between them. I have found that the readings in
NVT simulations are close to experimental values, but have a lot of
variation. I run NPT simulations on the exact
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