Huey Ling Tan wrote:
Dear all ,
thank you for those comments, we are aware of the paper. However, we
are not sure how to implement the replica exchange in gromacs. We would
like to run a set of replicas in which each replica corresponds to a
different set of umbrella parameters. However, wh
plz stop mailing me.
- Original Message
From: Huey Ling Tan <[EMAIL PROTECTED]>
To: Discussion list for GROMACS users
Sent: Wednesday, 14 November, 2007 11:23:01 PM
Subject: Re: [gmx-users] REMD As A Function of Distance Between 2 Chains
Dear all ,
thank you for those co
Mark Abraham wrote:
Huey Ling Tan wrote:
Dear all ,
thank you for those comments, we are aware of the paper. However, we
are not sure how to implement the replica exchange in gromacs. We
would like to run a set of replicas in which each replica corresponds
to a different set of umbrella par
Dear all ,
thank you for those comments, we are aware of the paper. However, we are
not sure how to implement the replica exchange in gromacs. We would like to
run a set of replicas in which each replica corresponds to a different set
of umbrella parameters. However, when setting up a replica ex
Hi Huey Ling,
have a look at Y.Sugita et al. J Chem Phys 113, 6042-6051 (2000) for
details on Hamiltonian REMD, especially the correct exchange criterion.
In their paper, they discuss in detail what you want to do, namely
Replica Exchange Umbrella Sampling.
Marcus
Huey Ling Tan wrote:
Hi all,
Dear Huey Ling,
In principle it is applicable. Then such REMD can be termed as
Hamiltonian REMD instead of canonical temperature REMD.
Dr. Yuguang Mu
School of Biological Sciences
60 Nanyang Drive
Nanyang Technological Uiversity
Singapre
Tel: +65-63162885
email:ygmuATntu.edu.sg
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