Hi,
Our PB/MC/MD approach to constant-pH simulations is implemented up to
version 4.0.7 of GROMACS, but we don't currently have a usable
distribution -- after using some collaborators as guinea pigs, we came to
the conclusion that the current implementation is unintelligible, since no
one besides those who wrote the scripts and are familiar with all the
interfaced programs (GROMACS+MEAD+PETIT+etc) could actually use it... :-(
We have already wrote a new and cleaner implementation which is being
tested, so I hope we could finally make it available soon.
Best,
Antonio
--
Antonio M. Baptista
Instituto de Tecnologia Quimica e Biologica, Universidade Nova de Lisboa
Av. da Republica - EAN, 2780-157 Oeiras, Portugal
phone: +351-214469619 email: bapti...@itqb.unl.pt
fax: +351-214411277 WWW: http://www.itqb.unl.pt/~baptista
--
On Thu, 22 Jan 2015, Gerrit Groenhof wrote:
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 sah2...@gmail.com
To: gmx-us...@gromacs.org
Subject: [gmx-users] constant pH simulations in GROMACS 4.5
Message-ID:
cacprdiqc9ufnbogcym0n0xbvy7pfndd4dz0fvzn1-gevtcb...@mail.gmail.com
Content-Type: text/plain; charset=ISO-8859-1
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
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