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
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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