[gmx-users] constant pH simulations in GROMACS 4.5

[Gerrit Groenhof]

Hi,

Our lamda-dynamics based approach works only in gromacs 3.3.3 at the moment. 

I don't know the status of the PB/MC/MD constant pH approach by Victorio Baptista and co-workers. Maybe that works in combination with gromacs 4.5, but he can tell you that.

Best,

Gerrit



Message: 6
Date: Thu, 22 Jan 2015 19:29:45 +0530
From: Sahithya S Iyer <sah2714 at gmail.com>
To: gmx-users at gromacs.org
Subject: [gmx-users] constant pH simulations in GROMACS 4.5
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Hi users
Have standard methods been developed in
Gromacs
4.5 version to perform constant pH simulations ?
-- 
Sahithya



Our methods so far only works in gromacs 3.3.3. 

I don't know the status of the constant pH approach by victorio baptista and co-workers. Maybe that works in combination with gromacs 4.5

Best,

Gerrit