[gmx-users] pull code with defined negative relative displacements

Justin A. Lemkul jalemkul at vt.edu
Sat Nov 14 19:42:33 CET 2009

Berk Hess wrote:
> Hi,
> You should use pull_geometry=direction.
> distances don't get negative.

I think this presents a problem if one is intending to use g_wham to calculate 
PMF from the umbrella sampling protocol.  When using direction for 
pull_geometry, g_wham fails with a fatal error:

Program g_wham, VERSION 4.0.5
Source code file: gmx_wham.c, line: 1337

Fatal error:
Pull geometry direction not supported




Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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