Shalom all,
To my best understanding, there is a correction to the single precision
integration problem (A common, avoidable source of error in molecular
dynamics integrators
J. Chem. Phys. 126, 046101 (2007).) at the CVS.
I want to know were can I get it and how to install it. First, the
On 4/11/2007 5:52 PM, Dr Itamar Kass wrote:
Shalom all,
To my best understanding, there is a correction to the single precision
integration problem (A common, avoidable source of error in molecular
dynamics integrators
J. Chem. Phys. 126, 046101 (2007).) at the CVS.
I want to know were can I
Yang Ye wrote:
On 4/11/2007 5:52 PM, Dr Itamar Kass wrote:
Shalom all,
To my best understanding, there is a correction to the single precision
integration problem (A common, avoidable source of error in molecular
dynamics integrators
J. Chem. Phys. 126, 046101 (2007).) at the CVS.
I want to
From: David van der Spoel [EMAIL PROTECTED]
Reply-To: Discussion list for GROMACS users gmx-users@gromacs.org
To: Discussion list for GROMACS users gmx-users@gromacs.org
Subject: Re: [gmx-users] overcome the integration problem (installing CVS)
Date: Wed, 11 Apr 2007 12:13:13 +0200
Yang Ye
Hi, all-
I would like to add that for a constant temperature ensemble the effect
of this fix is neglegible.
It is only useful for constant NVE simulations.
Berk.
I think this might need some qualifications. If the constant
temperature dynamics are based inherently on NVE dynamics, they must
Michael Shirts wrote:
Hi, all-
I would like to add that for a constant temperature ensemble the effect
of this fix is neglegible.
It is only useful for constant NVE simulations.
Berk.
I think this might need some qualifications. If the constant
temperature dynamics are based inherently on
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