Hi Jagannath,
The current implementation an older GROMACS version (3.3.1) can in principle be
used, but is
slow for systems with many titratable sites na d has some other restrictions.
You find it here:
http://www.mpibpc.mpg.de/grubmueller/constpH
The new constant pH framework will offer higher flexibility and performance but
still need some
time. The project website can be found here:
http://www.mpibpc.mpg.de/grubmueller/sppexa
Best,
Thomas.
--
R. Thomas Ullmann, PhD
Theoretical & Computational Biophysics
Max Planck Institute for Biophysical Chemistry
Am Fassberg 11
37077 Göttingen, Germany
thomas.ullm...@mpibpc.mpg.de
www.bisb.uni-bayreuth.de/People/ullmannt
--
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
[gromacs.org_gmx-users-boun...@maillist.sys.kth.se] on behalf of Jagannath
Mondal [jmondal.bac...@gmail.com]
Sent: Tuesday, August 23, 2016 6:41 AM
To: gmx-us...@gromacs.org
Subject: [gmx-users] Any update on constant pH simulation?
Dear Gromacs users and developers
Is there any new update on implementation of constant pH simulations on
recent gromacs version?
I am aware of the gromacs faq
http://www.gromacs.org/Documentation/How-tos/Constant_pH_Simulation
But I wanted to check if there is any update on this ?
Jagannath
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