...@anu.edu.au>>
Subject: Re: [gmx-users] How to suppress the error "X particles
communicated to PME node Y are more than a cell length
out of the
domain decomposition cell of their charge group"
To: Discussion list for GROMACS users mail
-
>
> Message: 1
> Date: Thu, 02 Dec 2010 17:24:18 +1100
> From: Mark Abraham
> Subject: Re: [gmx-users] How to suppress the error "X particles
> communicatedto PME node Y are more than a cell length out of the
>domain deco
On Dec 2, 2010, at 6:16 AM, WU Yanbin wrote:
> Dear GMXers,
>
> I'm running a simulation of water contact angle measurement on top of
> graphite surface.
> Initially a water cubic box is placed on two-layer graphite surface with the
> rest of the box being vacuum. The water droplet is relaxed
Hello,
Have you also tried this simulation with a velocity rescaling thermostat in the
equilibration period?
Could it be that it then would work better?
Bests,
Emanuel
>>> WU Yanbin 02.12.10 6.16 Uhr >>>
Dear GMXers,
I'm running a simulation of water contact angle measurement on top of graph
On 2/12/2010 4:16 PM, WU Yanbin wrote:
Dear GMXers,
I'm running a simulation of water contact angle measurement on top of
graphite surface.
Initially a water cubic box is placed on two-layer graphite surface
with the rest of the box being vacuum. The water droplet is relaxed
during the simula
Dear GMXers,
I'm running a simulation of water contact angle measurement on top of
graphite surface.
Initially a water cubic box is placed on two-layer graphite surface with the
rest of the box being vacuum. The water droplet is relaxed during the
simulation to develop a spherical shape.
An error
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