[gmx-users] Implementations of/similar to accelerated MD (aMD) in GROMACS
ckutzne at gwdg.de
Mon Jul 7 10:37:51 CEST 2014
Dear Manu Vajpai,
On 07 Jul 2014, at 07:39, Manu Vajpai <manuvajpai at gmail.com> wrote:
> Hi all,
> I am interested in using accelerated MD or another method which allows me
> to sample rare events without specifying collective variables beforehand.
> The only solution that I have found for GROMACS so far is conformational
> flooding, but I can't find a reference for its implementation in any
> GROMACS version since 3.3. Is there any alternative method/implementation
> which will allow me to reliably perform such simulations in GROMACS?
You can use flooding in Gromacs 3.x, 4.x and 5 - it’s still there :)
> Manu Vajpai,
> PhD Candidate,
> IIT Kanpur
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
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