[gmx-users] dynamic search and simulated annealing

Mu Yuguang (Dr) YGMu at ntu.edu.sg
Thu May 26 08:39:42 CEST 2005

You can write a small script file to treat thousands trajectories.

Dr. Yuguang Mu
Division of Computational and Structural Biology
School of Biological Sciences
Nanyang Technological University
60 Nanyang Drive
Singapore 637551
Tel: 0065-63162885
Mail: ygmu at ntu.edu.sg

> -----Original Message-----
> From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org]
> On Behalf Of UCT Staff Member - Jackson
> Sent: Thursday, May 26, 2005 2:37 PM
> To: gromacs
> Subject: [gmx-users] dynamic search and simulated annealing
> Dear Users
> I want to use high temperature molecular dynamics to search
> conformational space.  The protcol is to do a long run and collect 100
> structures on the way.  I then need to do simulated annealing on each
> those 100 structures.  Simulated annealing on one structure is easy
> how do I get mdrun to repeat the process on each of the structures in
> the trajectory?
> Thanks
> Graham
> --
> Professor Graham E. Jackson
> Department of Chemistry
> University of Cape Town
> Tel: (021) 6502531
> Fax: (021) 6897499
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