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2010/12/26 ms deviceran...@gmail.com
On 25/12/10 02:12, Qin Qiao wrote:
Thanks a lot!
It says Nose-hoover coupling generates the correct canonical ensemble,
and
that's the reason why I used it. I wonder whether v-rescale can also get
the
correct ensemble. Could you tell me?
As far as
On 25/12/10 02:12, Qin Qiao wrote:
Thanks a lot!
It says Nose-hoover coupling generates the correct canonical ensemble, and
that's the reason why I used it. I wonder whether v-rescale can also get the
correct ensemble. Could you tell me?
As far as I know v-rescale should generate a correct
I'm not sure, since actually kinetic energy should have fluctuation, and the
v-rescaling may suppress the fluctuation..
2010/12/25 ms deviceran...@gmail.com
On 25/12/10 02:12, Qin Qiao wrote:
Thanks a lot!
It says Nose-hoover coupling generates the correct canonical ensemble, and
that's
On 25/12/2010 1:12 PM, Qin Qiao wrote:
Thanks a lot!
It says Nose-hoover coupling generates the correct canonical ensemble,
and that's the reason why I used it. I wonder whether v-rescale can
also get the correct ensemble. Could you tell me?
I'm quite curious how to choose the frequency of
On 25/12/10 02:12, Qin Qiao wrote:
Thanks a lot!
It says Nose-hoover coupling generates the correct canonical ensemble, and
that's the reason why I used it. I wonder whether v-rescale can also get
the
correct ensemble. Could you tell me?
As far as I know v-rescale should generate a correct
On 22/12/2010 5:44 PM, Qin Qiao wrote:
Dear all,
I posted yesterday but didn't get answer..I guess it's due to my wrong
approach to ask. I would like to explain more and hope I would get
your help.
I'm doing an REMD, and want to have a strong temperature coupling to
make sure every replica
On 2010-12-24 11.04, Mark Abraham wrote:
On 22/12/2010 5:44 PM, Qin Qiao wrote:
Dear all,
I posted yesterday but didn't get answer..I guess it's due to my wrong
approach to ask. I would like to explain more and hope I would get
your help.
I'm doing an REMD, and want to have a strong
On 24/12/10 10:36, David van der Spoel wrote:
On 2010-12-24 11.04, Mark Abraham wrote:
On 22/12/2010 5:44 PM, Qin Qiao wrote:
Dear all,
I posted yesterday but didn't get answer..I guess it's due to my wrong
approach to ask. I would like to explain more and hope I would get
your help.
I'm
On 2010-12-24 13.15, ms wrote:
On 24/12/10 10:36, David van der Spoel wrote:
On 2010-12-24 11.04, Mark Abraham wrote:
On 22/12/2010 5:44 PM, Qin Qiao wrote:
Dear all,
I posted yesterday but didn't get answer..I guess it's due to my wrong
approach to ask. I would like to explain more and hope
On 24/12/10 12:26, David van der Spoel wrote:
I'm not an expert, but isn't Berendsen usually not used because it
doesn't give a correct ensemble? I may be partial because I personally
know Giovanni Bussi, but it seems from what I've heard that v-rescale is
the best choice usually.
V-rescale
On 12/24/10 6:40 PM, ms wrote:
On 24/12/10 12:26, David van der Spoel wrote:
I'm not an expert, but isn't Berendsen usually not used because it
doesn't give a correct ensemble? I may be partial because I personally
know Giovanni Bussi, but it seems from what I've heard that v-rescale is
the
Thanks a lot!
It says Nose-hoover coupling generates the correct canonical ensemble, and
that's the reason why I used it. I wonder whether v-rescale can also get the
correct ensemble. Could you tell me?
I'm quite curious how to choose the frequency of the T-coupling in REMD.
Though it seems the
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