[gmx-users] constant pH simulations in GROMACS 4.5
ggroenh at gwdg.de
Thu Jan 22 15:12:30 CET 2015
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.
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
<CACPrdiQc9ufNboGcyM0n0xbVY7pFNDd4DZ0fVZN1-geVtCbycQ at mail.gmail.com>
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Have standard methods been developed in
4.5 version to perform constant pH simulations ?
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
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