Hi,
Our philosophy up till now is that with bond constraints and hydrogens
replaced by virtual sites one can reach a time step of 4 or 5
femtoseconds. This is roughly equal to the largest time step, used for
the PME mesh part, in multiple time stepping. But we then do less
work on the non-bonded
Dear Berk Hess,
I am Cristina Greco. When I first wondered why there were no multiple or
adaptive timestep methods implemented I suspected that the reasons had to do
with compatibility with other options.I was just interested because I want to
set up a simulation to study problems connected wi
Date: Tue, 13 May 2008 12:51:57 +0200
From: [EMAIL PROTECTED]
To: gmx-users@gromacs.org
Subject: Re: [gmx-users] multiple time step algorithm
Berk Hess wrote:
It would also make the code more
complicated than it already is.
Berk.
It may be useful to incorporate these
David van der Spoel wrote:
> Ran Friedman wrote:
>> Berk Hess wrote:
>>> It would also make the code more complicated than it already is.
>>>
>>> Berk.
>> It may be useful to incorporate these things as part of the source
>> but to compile them only if requested by the user, as done e.g. in
>> so
Ran Friedman wrote:
Berk Hess wrote:
It would also make the code more complicated than it already is.
Berk.
It may be useful to incorporate these things as part of the source but
to compile them only if requested by the user, as done e.g. in some
features of charmm. This will make the main
Berk Hess wrote:
> It would also make the code more complicated than it already is.
>
> Berk.
It may be useful to incorporate these things as part of the source but
to compile them only if requested by the user, as done e.g. in some
features of charmm. This will make the main code only minimally mo
.
> From: [EMAIL PROTECTED]
> Date: Tue, 13 May 2008 12:16:04 +0200
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] multiple time step algorithm
>
> Dear David av der Spoel
>
> Thanks for answering. I
parallelization.
It would also make the code more complicated than it already is.
Berk.
> From: [EMAIL PROTECTED]
> Date: Tue, 13 May 2008 12:16:04 +0200
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] multiple time step algorithm
>
> Dear David av der Spoel
>
>
Dear David av der Spoel
Thanks for answering. I was just curious to know why you chose not to implement
them.
Have a nice day
On Tue, 13 May 2008 12:00:43 +0200, David van der Spoel said:
>
> Cristina GRECO wrote:
> > Dear Gromacs users and developers,
> >
> > it seems to me that Gromacs does
Cristina GRECO wrote:
Dear Gromacs users and developers,
it seems to me that Gromacs does not allow for multiple time step nor adaptive
timestep MD. Is that correct or did I miss something? If that's true what's the
reason ? For example, would there be problems in running such algorithm in
p
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