[gmx-users] Any update on constant pH simulation?

[Ullmann, Thomas]

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.


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R. Thomas Ullmann, PhD
Theoretical & Computational Biophysics
Max Planck Institute for Biophysical Chemistry
Am Fassberg 11
37077 Göttingen, Germany
thomas.ullmann at mpibpc.mpg.de
www.bisb.uni-bayreuth.de/People/ullmannt
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________________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [gromacs.org_gmx-users-bounces at maillist.sys.kth.se] on behalf of Jagannath Mondal [jmondal.backup at gmail.com]
Sent: Tuesday, August 23, 2016 6:41 AM
To: gmx-users at 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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