[gmx-users] Replica exchange questions

Marc Baaden baaden at smplinux.de
Tue Oct 11 15:10:46 CEST 2005


Hi,

we are planning to use replica exchange very soon on a rather big system.
What is the current state in Gromacs ? Eg:

* which Gromacs version is recommended for replica exchange, 3.3 or CVS or some 
  custom version ?
* are there known bugs/shortcomings ?
* can the individual replicas be parallelized ? Eg could one run 20 replicas, each
  using 16 procs or can a replica only run on a single CPU ?
* are there any RE tutorials for gromacs ?

Thanks in advance,
  Marc Baaden

-- 
 Dr. Marc Baaden  - Institut de Biologie Physico-Chimique, Paris
 mailto:baaden at smplinux.de      -      http://www.baaden.ibpc.fr
 FAX: +33 15841 5026  -  Tel: +33 15841 5176  ou  +33 609 843217





More information about the gromacs.org_gmx-users mailing list