[gmx-users] umbrella sampling questions

Marc Baaden baaden at smplinux.de
Sun Mar 7 11:06:01 CET 2004


I am a bit uncertain about the current status of umbrella
sampling in Gromacs.

- is it available/working/tested in gmx 3.2.1, 3.2.0, 3.1.4 or earlier ?
  or the other way round are there known bugs in any of the recent versions ?

- is it parallelized ? If not, would it be easy to parallelize ?

- there was some recent email about a wham analysis program g_wham by
  Justin MacCallum. Is this program available in Gromacs, or is it obsolete,
  or no longer part of Gromacs .. ?

- what about 2D umbrella sampling ? I guess this is not implemented.
  But maybe it would not be too difficult to add or hack ? Any suggestions ?

Thanks in advance,

 Dr. Marc Baaden  - Institut de Biologie Physico-Chimique, Paris
 mailto:baaden at smplinux.de      -      http://www.marc-baaden.de
 FAX: +49 697912 39550  -  Tel: +33 15841 5176 ou +33 609 843217

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